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• A-674563
IUPAC Name: (2S)-1-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-phenylpropan-2-amine | CAS Registry Number: 552325-73-2
Synonyms: A674563, (2s)-1-{[5-(3-Methyl-1h-Indazol-5-Yl)pyridin-3-Yl]oxy}-3-Phenylpropan-2-Amine, SureCN2191602, cc-293, CHEMBL379218, MolPort-021-804-899, BCP9000207, CS-0486, DB08568, QC-7249, NCGC00263147-01, HY-13254, X7452, A 674563, 5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole, A-674563;552325-73-2, A-674563|552325-73-2|A674563, (S)-1-(5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-phenylpropan-2-amine, SS3

Molecular Formula: C22H22N4OMolecular Weight: 358.436280 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N

• A-966492
IUPAC Name: 2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-1H-benzimidazole-4-carboxamide | CAS Registry Number: 934162-61-5
Synonyms: CHEMBL1090467, SureCN526635, QCR-142, MolPort-028-600-126, BCP9000210, EX-7208, KB-47023, X7570, A24882, A966492, A 966492, 2-[2-Fluoro-4-[(2S)-2-pyrrolidinyl]phenyl]-1H-benzimidazole-7-carboxamide, 2-(2-fluoro-4-((S)-pyrrolidin-2-yl)phenyl)-3H-benzo[d]imidazole-4-carboxamide, 2-(2-fluoro-4-((S)-pyrrolidin-2-yl)phenyl)-3H-benzo[d]imidazole-4-carboxamidef

Molecular Formula: C18H17FN4OMolecular Weight: 324.352183 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 4

InChIKey: AHIVQGOUBLVTCB-AWEZNQCLSA-N

• Abiraterone
IUPAC Name: (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol | CAS Registry Number: 154229-19-3
Synonyms: 17-(3-Pyridyl)androsta-5,16-dien-3beta-ol, CB 7598, (3beta)-17-(3-pyridinyl)-androsta-5,16-dien-3-ol, UNII-G819A456D0, CHEBI:68642, CB7598, CB-7598, Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3beta)-, CB-7598, CB7598, Abiraterone, (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, S1123_Selleck, PubChem20542, SureCN61108, Abiraterone (CB-7598), Abiraterone - CB-7598, AC1L31XF, Androsta-5,16-dien-3-ol, cc-239, CHEMBL254328, CTK8B7779

Molecular Formula: C24H31NOMolecular Weight: 349.509040 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: GZOSMCIZMLWJML-VJLLXTKPSA-N

• Abiraterone acetate
IUPAC Name: [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate | CAS Registry Number: 154229-18-2
Synonyms: Zytiga, CB 7630, UNII-EM5OCB9YJ6, CB7630, CHEBI:68639, CB-7630, 17-(3-Pyridyl)-5,16-androstadien-3beta-acetate, 17-(3-Pyridyl)androsta-5, acetate, Androsta-5, 17-(3-pyridinyl)-, 3-acetate,, Abiraterone Acetate (CB7630), NCGC00186462-01, 3S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol, 3-acetate, Zytiga (TN), SureCN93715, EM5OCB9YJ6, CB7630 ACETATE, Abiraterone acetate [USAN], DSSTox_CID_28969, DSSTox_RID_83234, DSSTox_GSID_49043

Molecular Formula: C26H33NO2Molecular Weight: 391.545720 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 3

InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N

• ABT-869 (Linifanib)
IUPAC Name: 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea | CAS Registry Number: 796967-16-3
Synonyms: Linifanib, ABT-869, 1-(4-(3-amino-1H-indazol-4-yl)phenyl)-3-(2-fluoro-5-methylphenyl)urea, AL-39324, Kinome_532, S1003_Selleck, ABT 869, ABT869, CHEMBL223360, N-[4-(3-amino-1H-indazol-4-yl)phenyl]-N'-(2-fluoro-5-methylphenyl)urea, RG-3635, ABT869, Linifanib, AL-39324, RG3635, N-(4-(3-Amino-1H-indazol-4-yl)phenyl)-N'-(2-fluoro-5-methylphenyl)urea, N-(4-(3-Amino-1H-indazol-4-yl)phenyl)-N1-(2-fluoro-5-methylphenyl)urea, Urea, N-(4-(3-amino-1H-indazol-4-yl)phenyl)-N'-(2-fluoro-5-methylphenyl)-, 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea, UREA, N-[4-(3-AMINO-1H-INDAZOL-4-YL)PHENYL]-N'-(2-FLUORO-5-METHYLPHENYL)-, Linifanib [USAN], ABT-869,Linifanib, CID11485656

Molecular Formula: C21H18FN5OMolecular Weight: 375.398923 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 4

InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N

• AC220
IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea | CAS Registry Number: 950769-58-1
Synonyms: Quizartinib, AC-220, AC 220, AC010220, AC-220, AC220, AC220,Quizartinib, S1526_Selleck, AC220 - Quizartinib, SureCN72923, Quizartinib (USAN/INN), Quizartinib [USAN:INN], cc-62, UNII-7LA4O6Q0D3, CHEMBL576982, CHEBI:673133, BCPP000443, HMS3244K09, HMS3244K10, HMS3244L09, HMS3265G09

Molecular Formula: C29H32N6O4SMolecular Weight: 560.667180 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 8

InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N

• Aconitine
Synonyms: aconitine, (1|A,3|A,6|A,14|A,15|A,16|A)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol 8-Acetate 14-Benzoate

Molecular Formula: C34H47NO11Molecular Weight: 645.737080 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 12

InChIKey: XFSBVAOIAHNAPC-RDWNBWGZSA-N

• Agomelatine
IUPAC Name: N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide | CAS Registry Number: 138112-76-2
Synonyms: Valdoxan, Thymanax, Melitor, S20098, Valdoxan (TN), Agomelatine (INN), Agomelatine [INN], N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide, S1243_Selleck, AGO-178, N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide, N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide, S 20098, S-20098, AC1L32UM, CHEMBL10878, UNII-137R1N49AD, N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide, C15H17NO2, CHEBI:108209

Molecular Formula: C15H17NO2Molecular Weight: 243.300980 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N

• Alfacalcidol
IUPAC Name: (3S)-5-[2-[(7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol | CAS Registry Number: 41294-56-8
Synonyms: CTK8F3482, AG-F-47024, 9,10-Secocholesta-5,7,10(19)-triene-1,3-diol,(1a,3b,5Z,7E)- (9CI);(1S)-Hydroxycalciol;1-Hydroxyvitamin D3;1a-Hydroxycholecalciferol;1a-Hydroxyvitamin D3;Alfarol;Alpha D3;Alfacalcidolum;Alpharol;Bondiol;EinsAlpha;Etalpha;Oxydevit;Un Alfa;Un Alpha;a-Calcidol;

Molecular Formula: C27H44O2Molecular Weight: 400.637060 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 2

InChIKey: OFHCOWSQAMBJIW-PAPOWABQSA-N

• Alprostadil
IUPAC Name: 7-[(1R,2R)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid | CAS Registry Number: 745-65-3
Synonyms: SureCN7802295, CTK5E0054

Molecular Formula: C20H34O5Molecular Weight: 354.480960 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 5

InChIKey: GMVPRGQOIOIIMI-VZDIDWBNSA-N

• Alvimopan
IUPAC Name: 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid | CAS Registry Number: 156053-89-3
Synonyms: Entereg, Adl 8-2698, Alvimopan anhydrous, UNII-Q153V49P3Z, LY 246736, LY246736, AC1NUQN6, trans-3,4-dimethyl-4-(3-hydroxyphenyl) piperidine, CHEMBL270190, 170098-38-1 (dihydrate), DB06274, ]-, [3R-[1(S*),3.alpha.,4.alpha.]]-, I06-1921, Glycine, N-((2S)-2-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-, Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-, -Methylenecycloketones, ?-Methylenecycloketones, 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid, Glycine, N-[2-[[4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl, SureCN49578

Molecular Formula: C25H32N2O4Molecular Weight: 424.532580 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 5

InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N

• AMD 3100 Octahydrochloride
IUPAC Name: 1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;dihydrate;octahydrochloride | CAS Registry Number: 155148-31-5
Synonyms: Plerixafor hydrochloride, CHEMBL2311089, JLK-169, SID-791, SDZ-SID-791, JM-2987, AMD-3100, JM-3100, AC1L22EQ, AC1Q3AB8, Amd 3100, C28H54N8.8HCl, SID791, MolPort-003-940-217, JM3100, LS-173476, 1,1'-(1,4-Phenylenebis-(methylene))-bis-1,4,8,11-tetraazacyclotetradecane octahydrochloride dihydrate, 1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane octahydrochloride, AGN-PC-014WWY, CID65014

Molecular Formula: C28H66Cl8N8O2Molecular Weight: 830.500040 [g/mol]
H-Bond Donor: 16H-Bond Acceptor: 10

InChIKey: USMXIXZBRZZOQH-UHFFFAOYSA-N

• Amprenavir
IUPAC Name: [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate | CAS Registry Number: 161814-49-9
Synonyms: amprenavir, Agenerase, Prozei, VX-478, Vertex, Vertex VX478, 141W94, VX 478, amprenavir[usan], 1hpv, Agenerase (TM), Agenerase (TN), UNII-5S0W860XNR, GNA & Amprenavir, HHA & Amprenavir, Amprenavir [USAN], S1639_Selleck, CHEBI:40050, HSDB 7157, KVX-478

Molecular Formula: C25H35N3O6SMolecular Weight: 505.626900 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 8

InChIKey: YMARZQAQMVYCKC-OEMFJLHTSA-N

• Amsacrine
IUPAC Name: N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;hydrochloride | CAS Registry Number: 54301-15-4
Synonyms: Amsacrine hydrochloride, m-Amsa hydrochloride, M-Amsacrine, Amsacrine (hydrochloride), UNII-U66HX4K4CO, NCI-C03190, U66HX4K4CO, NSC 141549, METHANESULFON-M-ANISIDIDE 4'-(9-ACRIDINYLAMINO)-,, NCGC00093644-01, 4'-(9-Acridinylamino)methanesulfon-m-aniside monohydrochloride, 4-(9-Acridinylamino)-N-(methanesulfonyl)-m-anisidine hydrochloride, Methanesulfon-m-anisidine, 4'-((9-acridinyl)amino)-, hydrochloride, Methanesulfone-m-anisidine-4'-((9-acridinyl)amino) hydrochloride, Methanesulfonyl-m-anisidine, 4'-(9-acridinylamino)-, monohydrochloride, N-(4-(9-Acridinylamino)-3-methoxyphenyl)-methanesulfonamide monohydrochloride, N-(4-(9-Acridinylamino)-3-methoxyphenyl)methanesulfonamidemonohydrochloride, MLS002153376, Amsacrine HCl, Methanesulfon-m-anisidide, 4'-(9-acridinylamino)-, monohydrochloride

Molecular Formula: C21H20ClN3O3SMolecular Weight: 429.900 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 6

InChIKey: WDISRLXRMMTXEV-UHFFFAOYSA-N

• Anacetrapib
IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one | CAS Registry Number: 875446-37-0
Synonyms: MK-0859, MK0859, UNII-P7T269PR6S, Anacetrapib (USAN), Anacetrapib (MK-0859), CHEMBL1800807, D08855, CID11556427, CID 11556427, Anacetrapib [USAN:INN], cc-77, Anacetrapib - MK-0859, P7T269PR6S, MolPort-021-804-915, BCPP000402, ACN-S001618, EBD42954, ABP000720, DCL000048, ACN-001618

Molecular Formula: C30H25F10NO3Molecular Weight: 637.508432 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 13

InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N

• Angoroside C
IUPAC Name: [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | CAS Registry Number: 115909-22-3
Synonyms: CTK8E8918

Molecular Formula: C36H48O19Molecular Weight: 784.754920 [g/mol]
H-Bond Donor: 9H-Bond Acceptor: 19

InChIKey: KLQXMRBGMLHBBQ-UHFFFAOYSA-N

• Anidulafungin
Synonyms: Eraxis, Ecalta, V-Echinocandin, UNII-9HLM53094I, CHEBI:55346, AC1L4YAI, Anidulafungin [USAN:INN], VER-002, DB00362, LS-63738, LY-303366, (4R,5R)-4,5-Dihydroxy-N(sup 2)-((4'-(pentyloxy)-p-terphenyl-4-yl)carbonyl)-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline cyclic (6-1)-peptide, Echinocandin B, 1-((4R,5R)-4,5-dihydroxy-N(sup 2)-((4'-(pentyloxy)(1,1':4',1'-terphenyl)-4-yl)carbonyl)-L-ornithine)-, Echinocandin B, 1-((4R,5R)-4,5-dihydroxy-N2-((4"-(pentyloxy)(1,1':4',1"-terphenyl)-4-yl)carbonyl)-L-ornithine), N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide, Anidulafungina, Anidulafungine, Anidulafunginum, CID166548, CHEMBL264241

Molecular Formula: C58H73N7O17Molecular Weight: 1140.236920 [g/mol]
H-Bond Donor: 14H-Bond Acceptor: 17

InChIKey: JHVAMHSQVVQIOT-MFAJLEFUSA-N

• Antibiotic Ji-20a
IUPAC Name: 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol | CAS Registry Number: 51846-97-0
Synonyms: Antibiotic JI 20A, 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol, JI-20 A, D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4))-2-deoxy-, BRN 1668513, DTXSID00966172, AKOS040745568, HY-135171, CS-0109692, 4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxyhexopyranoside

Molecular Formula: C19H39N5O9Molecular Weight: 481.500 [g/mol]
H-Bond Donor: 10H-Bond Acceptor: 14

InChIKey: YQGZDAPJXRYYLX-UHFFFAOYSA-N

• AP24534
IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide | CAS Registry Number: 943319-70-8
Synonyms: PONATINIB, Iclusig, AP-24534, AP-24534, Ponatinib, AP24534, AP 24534, UNII-4340891KFS, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide, 3-(2-(Imidazo[1,2-b]pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide, BENZAMIDE, 3-(2-IMIDAZO[1,2-B]PYRIDAZIN-3-YLETHYNYL)-4-METHYL-N-[4-[(4-METHYL-1-PIPERAZINYL)METHYL]-3-(TRIFLUOROMETHYL)PHENYL]-, 0LI, 3-(Imidazo[1,2-B]pyridazin-3-Ylethynyl)-4-Methyl-N-{4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl}benzamide, S1490_Selleck, AP24534,Ponatinib, Ponatinib (USAN/INN), Ponatinib [USAN:INN], AP24534 - Ponatinib, Ponatinib (AP24534), SureCN589260, QCR-6, cc-191

Molecular Formula: C29H27F3N6OMolecular Weight: 532.559490 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 8

InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N

• Aprepitant
IUPAC Name: 5-[[(2R,3S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one | CAS Registry Number: 170729-80-3
Synonyms: KB-47430

Molecular Formula: C23H21F7N4O3Molecular Weight: 534.426662 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 11

InChIKey: ATALOFNDEOCMKK-IWSJWDQHSA-N

• AS 252424
IUPAC Name: 5-[[5-(4-fluoro-2-hydroxyphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione | CAS Registry Number: 900515-16-4
Synonyms: AGN-PC-00D0WV, CTK5G7332, (5Z)-5-[[5-(4-fluoro-2-hydroxyphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione, 5-((5-(4-Fluoro-2-hydroxyphenyl)furan-2-yl)methylene)thiazolidine-2,4-dione, HMS3244G19, HMS3244G20, HMS3244H19, 1138220-19-5, AG-H-68553, NCGC00185997-03, KB-243175

Molecular Formula: C14H8FNO4SMolecular Weight: 305.281023 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: OYYVWNDMOQPMGE-UHFFFAOYSA-N

• ASC-J9
IUPAC Name: (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one | CAS Registry Number: 917813-54-8
Synonyms: Dimethylcurcumin, 1,7-Bis-(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one, ASC J9, UNII-D60XLY608D, CHEMBL128748, GO Y025, 52328-98-0, Curcumin dimethyl ether, ASCJ-9, AC1O53VS, Go-Y025, D60XLY608D, MolPort-023-278-636, GO-Y-025, NSC734923, RSC004738, AKOS015891371, CS-0533, LS40141, NSC-734923

Molecular Formula: C23H24O6Molecular Weight: 396.433060 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 6

InChIKey: ZMGUKFHHNQMKJI-CIOHCNBKSA-N

• AT-406; SM 406
IUPAC Name: (5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide | CAS Registry Number: 1071992-99-8
Synonyms: AT-406, CHEMBL2158051, AT406, AT 406, SureCN2724374, QCR-136, SM406, SM 406, AT406 (SM-406), CS-0962, RL00314, NCGC00346675-01, HY-15454, Y0357, AT406; AT 406; 1071992-99-8, AT-406|1071992-99-8|AT406|AT 406|SM406|SM 406, (5S,8S,10aR)-N-(diphenylmethyl)-5-[(2S)-2-(methylamino)propanamido]-3-(3-methylbutanoyl)-6-oxo-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide, (5S,8S,10aR)-N-(Diphenylmethyl)decahydro-5-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-3-(3-methyl-1-oxobutyl)-6-oxopyrrolo[1,2-a][1,5]diazocine-8-carboxamide, (5S,8S,10aR)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide, (5S,8S,10aR)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

Molecular Formula: C32H43N5O4Molecular Weight: 561.714920 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 5

InChIKey: LSXUTRRVVSPWDZ-MKKUMYSQSA-N

• Atazanavir
IUPAC Name: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate | CAS Registry Number: 198904-31-3
Synonyms: Latazanavir, Zrivada, Reyataz, BMS-232632, atazanavirum, BMS 232632, UNII-QZU4H47A3S, 2aqu, CGP 73547, CGP-73547, Atazanavir (INN), Reyataz (TN), S1457_Selleck, CHEBI:37924, HSDB 7339, Atazanavir [INN:BAN], AC1L3WMH, ATZ, CHEMBL1163, Reyataz(TM) (*1:1 sulfate*)

Molecular Formula: C38H52N6O7Molecular Weight: 704.855480 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 9

InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N

• Atazanavir Sulfate
IUPAC Name: methyl N-[(2R)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;sulfuric acid | CAS Registry Number: 229975-97-7
Synonyms: Atazanavir Bisulfate SaltSee A790051, 3,12-Bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-dimethyl Ester, (3S,8S, 9S, 12S)-2,5,6,13-Pentaazatetradecanedioic Acid

Molecular Formula: C38H54N6O11SMolecular Weight: 802.933960 [g/mol]
H-Bond Donor: 7H-Bond Acceptor: 13

InChIKey: DQSGVVGOPRWTKI-WYDLTDSDSA-N

• Atipamezole
IUPAC Name: 5-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole | CAS Registry Number: 104054-27-5
Synonyms: Antisedan, MPV 1248, MPV-1248, 1H-Imidazole, 4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-, Atipamezolum, 4-(2-ethyl-2,3-dihydro-1h-inden-2-yl)-1h-imidazole, Atipamezol, Atipamezolum [Latin], 4-(2-Ethyl-2-indanyl)imidazole, 5-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole, 308081-08-5, UNII-03N9U5JAF6, 03N9U5JAF6, DTXSID2049135, ZEOLITE, TYPE, 4-(2-ethyl-2-indanyl)imidazole., 5-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole, DTXCID9029061, MFCD00864502, Atipamezolum (Latin)

Molecular Formula: C14H16N2Molecular Weight: 212.290 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 1

InChIKey: HSWPZIDYAHLZDD-UHFFFAOYSA-N

• Avanafil
IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide | CAS Registry Number: 330784-47-9
Synonyms: STENDRA, TA 1790, TA-1790, UNII-DR5S136IVO, CHEBI:66876, (S)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide, DR5S136IVO, (S)-2-(2-Hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[(2-pyrimidinylmethyl)carbamoyl]pyrimidine, (S)-4-(3-Chloro-4-methoxybenzylamino)-2-(2-hydroxymethylpyrrolidin-1-yl)-N-pyrimidin-2-ylmethyl-5-pyrimidinecarboxamide, Spedra, 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide, 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide, Stendra (TN), Avanafil [USAN:INN], Zepeed, 4-((3-Chloro-4-methoxybenzyl)amino)-2-((2S)-2-(hydroxymethyl)pyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide, Spedra (TN), Avanafil (USAN/INN), SCHEMBL118799, GTPL7448

Molecular Formula: C23H26ClN7O3Molecular Weight: 483.900 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 9

InChIKey: WEAJZXNPAWBCOA-INIZCTEOSA-N

• Avasimibe
IUPAC Name: [2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate | CAS Registry Number: 166518-60-1
Synonyms: CI-1011, 2,6-Diisopropylphenyl (2-(2,4,6-triisopropylphenyl)acetyl)sulfamate, ((2,4,6-Tris(1-methylethyl)phenyl)acetyl)sulfamic acid 2,6-bis(1-methylethyl)phenyl ester, 28LQ20T5RC, CHEMBL101309, 2,6-Diisopropylphenyl (2-(2,4,6-triisopropylphenyl)-acetyl)sulfamate, MFCD00934956, [2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate, Sulfamic acid, N-[2-[2,4,6-tris(1-methylethyl)phenyl]acetyl]-, 2,6-bis(1-methylethyl)phenyl ester, N-((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)-2,4,6-tris(1-methylethyl)-benzeneacetamide, Avasimibe [USAN], SMR002530075, CI 1011, Avasimibe [USAN:INN], UNII-28LQ20T5RC, PD 148515, Avasimibe,CI-1011, AVASIMIBE [INN], AVASIMIBE [MI], Avasimibe (USAN/INN)

Molecular Formula: C29H43NO4SMolecular Weight: 501.700 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: PTQXTEKSNBVPQJ-UHFFFAOYSA-N

• Avosentan
IUPAC Name: N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide | CAS Registry Number: 290815-26-8
Synonyms: Ro 67-0565, SPP301, SPP-301, UNII-L94KSX715K, L94KSX715K, 5-methylpyridine-2-sulfonic acid (6-methoxy-5-(2-methoxyphenoxy)-2-(pyridin-4-yl)pyrimidin-4-yl)amide, Ro670565, N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide, N-(6-Methoxy-5-(2-methoxyphenoxy)-2-(pyridin-4-yl)-pyrimidin-4-yl)-5-methylpyridine-2-sulfonamide, RO-67-0565, SPP 301, Avosentan [INN], 2-Pyridinesulfonamide, N-(6-methoxy-5-(2-methoxyphenoxy)-2-(4-pyridinyl)-4-pyrimidinyl)-5-methyl-, 2-Pyridinesulfonamide, N-[6-methoxy-5-(2-methoxyphenoxy)-2-(4-pyridinyl)-4-pyrimidinyl]-5-methyl-, GTPL8260, SCHEMBL2742679, CHEMBL3989834, DTXSID30183330, HMS3741G07, ZINC602818

Molecular Formula: C23H21N5O5SMolecular Weight: 479.500 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 10

InChIKey: YBWLTKFZAOSWSM-UHFFFAOYSA-N

• Axitinib
IUPAC Name: N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide | CAS Registry Number: 319460-85-0
Synonyms: AG-013736, Inlyta, AG 013736, UNII-C9LVQ0YUXG, AG013736, S1005_Selleck, AG-013736, Axitinib, AG-13736, AC1O51X3, CHEBI:66910, ZINC03816287, AC-1539, NCGC00241108-01, ST51054130, Benzamide, N-methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]-, DSSTox_CID_28975, DSSTox_RID_83240, DSSTox_GSID_49049, I14-1971, (E)-N-methyl-2-(3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-ylthio)benzamide

Molecular Formula: C22H18N4OSMolecular Weight: 386.469520 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: RITAVMQDGBJQJZ-FMIVXFBMSA-N

• AZD-4547
IUPAC Name: N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide | CAS Registry Number: 1035270-39-3
Synonyms: AZD4547, AZD 4547, SureCN63884, UNII-2167OG1EKJ, QCR-89, CHEBI:63453, BCP9000364, RL00169, NCGC00346713-01, KB-74810, N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-(cis-3,5-dimethylpiperazin-1-yl)benzamide, N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide, rel-N-[5-[2-(3,5-Dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3R,5S)-3,5-dimethyl-1-piperazinyl]benzamide

Molecular Formula: C26H33N5O3Molecular Weight: 463.571920 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 6

InChIKey: VRQMAABPASPXMW-HDICACEKSA-N

• Azetidine-3-carboxylic methyl ester hrdrochloride
IUPAC Name: methyl azetidine-3-carboxylate;hydrochloride | CAS Registry Number: 100202-39-9
Synonyms: Methyl azetidine-3-carboxylate hydrochloride, Azetidine-3-carboxylic acid methyl ester hydrochloride, Azetidine-3-Methyl carboxylate Hydrochloride, 3-AZETIDINECARBOXYLIC ACID, METHYL ESTER, HYDROCHLORIDE, methyl azetidine-3-carboxylate HCl, MFCD01861758, AK-38972, Methylazetidine-3-carboxylate hydrochloride, AZETIDINE-3-CARBOXYLIC ACID METHYL ESTER HCL, PubChem23516, ACMC-209tka, KSC496A1F, SCHEMBL364708, AMOT0387, CTK3J6012, DTXSID70610756, UOCWTLBPYROHEF-UHFFFAOYSA-N, HT877, QC-21, methyl azetidine-3-carboxylate-HCl

Molecular Formula: C5H10ClNO2Molecular Weight: 151.590 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 3

InChIKey: UOCWTLBPYROHEF-UHFFFAOYSA-N

• Bendamustine Hydrochloride
IUPAC Name: 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride | CAS Registry Number: 3543-75-7
Synonyms: Bendamustine hydrochloride, Treanda, Ribomustin, Cytostasan, Bendamustine HCl, SDX-105, Treakisym, IMET 3393, Bendamustin hydrochloride, UNII-981Y8SX18M, CCRIS 1864, NSC 138783, SDX 105, Treanda (TN), 4-{5-[bis(2-chlorethyl)amino]-1-methyl-1h-benzimidazol-2-yl}butans, 2-Benzimidazolinebutryric acid, 1-methyl-5-bis(2-chloroethyl)amino-, hydrochloride, 4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid hydrochloride, gamma(1-Methyl-5-bis(beta-chloraethyl)aminobenzimidazoyl-2)buttersaeurehydrochlorid [German], 97832-05-8, Ribomustin, Treanda, SDX-105, Bendamustine Hydrochloride

Molecular Formula: C16H22Cl3N3O2Molecular Weight: 394.723780 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: ZHSKUOZOLHMKEA-UHFFFAOYSA-N

• Benzamide, 2-[(2-chloro-4-iodophenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluoro-
IUPAC Name: 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide | CAS Registry Number: 212631-79-3
Synonyms: CI-1040, PD184352, PD 184352, PD-184352, 2-(2-chloro-4-iodophenylamino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide, PD184352 (CI-1040), CI 1040, PD 184,352, CI1040, 2-(2-chloro-4-iodophenylamino)-N-cyclopropylmethoxy-3,4-difluorobenzamide, PD-18435, 2-((2-Chloro-4-iodophenyl)amino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide, UNII-R3K9Y00J04, CHEMBL105442, R3K9Y00J04, MFCD02683961, NCGC00189074-01, C.I. 1040, CI-1040 (PD184352), DSSTox_CID_28871

Molecular Formula: C17H14ClF2IN2O2Molecular Weight: 478.700 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 5

InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N

• Benzeneacetonitrile, 4-[2,3-dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo[4,5-c]quinolin-1-yl]-a,a-dimethyl-
IUPAC Name: 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile | CAS Registry Number: 915019-65-7
Synonyms: NVP-BEZ235, BEZ235, BEZ-235, 2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile, NVP-BEZ 235, dactolisib, BEZ 235, NVPBEZ235, NVP BEZ235, S1009_Selleck, Kinome_2911, UNII-RUJ6Z9Y0DT, NVP-BEZ-235, CHEBI:71952, JOGKUKXHTYWRGZ-UHFFFAOYSA-N, MolPort-005-737-784, NVP-BEZ235, BEZ235, ZINC24760115, 2-Methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile, ST51056474

Molecular Formula: C30H23N5OMolecular Weight: 469.536520 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 4

InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N

• Benzyl 3-(hydroxymethyl)azetidine-1-carboxylate
IUPAC Name: benzyl 3-(hydroxymethyl)azetidine-1-carboxylate | CAS Registry Number: 618446-42-7
Synonyms: BENZYL 3-(HYDROXYMETHYL)AZETIDINE-1-CARBOXYLATE, 1-CBZ-AZETIDINE-3-YL METHANOL, benzyl3-(hydroxymethyl)azetidine-1-carboxylate, 3-Hydroxymethyl-azetidine-1-carboxylic acid benzyl ester, ACMC-1B4J1, SCHEMBL3154275, CTK5B3826, DTXSID80661198, BUUQZVRTLWYKDL-UHFFFAOYSA-N, HT846, 1-N-Cbz-3-(hydroxymethyl)azetidine, AB2656, ANW-33960, MFCD09037850, ZINC39952166, AKOS014514233, PB16098, RP27324, KS-0000035U, 1-CBZ-3-(HYDROXYMETHYL)AZETIDINE

Molecular Formula: C12H15NO3Molecular Weight: 221.250 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: BUUQZVRTLWYKDL-UHFFFAOYSA-N

• benzyl 3-cyanoazetidine-1-carboxylate
IUPAC Name: benzyl 3-cyanoazetidine-1-carboxylate | CAS Registry Number: 288851-42-3
Synonyms: 1-Cbz-3-Cyanoazetidine, 3-CYANO-1-CBZ-AZETIDINE, 1-AZETIDINECARBOXYLIC ACID, 3-CYANO-, PHENYLMETHYL ESTER, MFCD11110707, SCHEMBL14539329, DTXSID60662582, Benzyl 3-cyano-1-azetidinecarboxylate, AKOS015836415, DS-1921, FS-3531, PB10880, SY034370, AM20040101, CS-0042086, FT-0687404, EN300-138876, Q-103134

Molecular Formula: C12H12N2O2Molecular Weight: 216.240 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 3

InChIKey: OWGOVPJMOBRPON-UHFFFAOYSA-N

• Beraprost Sodium
IUPAC Name: sodium;4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate | CAS Registry Number: 88475-69-8
Synonyms: C-35574, sodium,4-[2-hydroxy-1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

Molecular Formula: C24H29NaO5Molecular Weight: 420.500 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 5

InChIKey: YTCZZXIRLARSET-QCZIMHCPSA-M

• Besifloxacin Hydrochloride
IUPAC Name: 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride | CAS Registry Number: 405165-61-9
Synonyms: Besifloxacin hydrochloride, Besifloxacin HCl, Besivance, Besifloxacin (Hydrochloride), UNII-7506A6J57T, BOL-303224-A, Besifloxacin HCl (Besivance), Besifloxacin hydrochloride [USAN], SS734, 7506A6J57T, 405165-61-9 (HCl), Besifloxacin hydrochloride (USAN), (+)-7-[(3R)-3-aminohexahydro-1H-azepin-1-yl]-8-chloro-1- cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride., (R)-7-(3-aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride, 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride, BOL 303224a, Besivance (TN), Besivance hydrochloride, C19H22Cl2FN3O3, SCHEMBL291598

Molecular Formula: C19H22Cl2FN3O3Molecular Weight: 430.300 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 7

InChIKey: PMQBICKXAAKXAY-HNCPQSOCSA-N

• Bestatin
IUPAC Name: (2S)-2-[[(2S,3R)-3-azaniumyl-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate | CAS Registry Number: 58970-76-6
Synonyms: 2zof, 3ebh, ZINC01542895, 3kr4, A832093, (2S)-2-[[(2S,3R)-3-ammonio-2-hydroxy-1-oxo-4-phenylbutyl]amino]-4-methylpentanoate, (2S)-2-[[(2S,3R)-3-azaniumyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-pentanoate

Molecular Formula: C16H24N2O4Molecular Weight: 308.372760 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 4

InChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-N

• Bexarotene
IUPAC Name: 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid | CAS Registry Number: 153559-49-0
Synonyms: Targretin, Targrexin, Targretyn, bexarotenum, Targret, LGD 1069, LGD1069, bexaroteno, Targretin-gel, CHEBI:50859, LGD-1069, Targretin (TN), UNII-A61RXM4375, Bexarotene [USAN], LG100069, HSDB 7453, Bexarotene (USAN/INN), AC1L32UG, LG 1069, CHEMBL1023

Molecular Formula: C24H28O2Molecular Weight: 348.477920 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: NAVMQTYZDKMPEU-UHFFFAOYSA-N

• BIBF 1120
IUPAC Name: methyl (3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate | CAS Registry Number: 928326-83-4
Synonyms: Vargatef, BIBF-1120, BIBF1120, Nintedanib, Vargatef, BIBF1120, (Z)-methyl 3-((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxylate, 656247-17-5, S1010_Selleck, BIBF1120,Vargatef, PubChem20543, Bibf1120 - Vargatef, Nintedanib (USAN/INN), Vargatef, BIBF 1120, cc-88, SureCN431006, CHEMBL502835, QCR-43, CHEBI:622730, RS0107, AKOS005145820

Molecular Formula: C31H33N5O4Molecular Weight: 539.624820 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 7

InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N

• Bimatoprost
IUPAC Name: (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide | CAS Registry Number: 155206-00-1
Synonyms: (5E)-Bimatoprost, 5-trans-Bimatoprost, AKOS015895963, 17-Phenyl-tri-norprostaglandin F2|A-ethyl amide, (5E)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl]-N-ethyl-5-heptenamide, 1163135-95-2

Molecular Formula: C25H37NO4Molecular Weight: 415.565580 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 4

InChIKey: AQOKCDNYWBIDND-FSOBUNRISA-N

• BIX 02188
IUPAC Name: 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide | CAS Registry Number: 334949-59-6
Synonyms: BIX02188, 1094614-84-2, BIX-02188, (Z)-3-(((3-((dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxamide, (3Z)-3-[[[3-[(Dimethylamino)methyl]phenyl]amino]phenylmethylene]-2,3-dihydro-2-oxo-1H-indole-6-carboxamide, 3-[[[3-[(DIMETHYLAMINO)METHYL]PHENYL]AMINO]PHENYLMETHYLENE]-2,3-DIHYDRO-2-OXO-1H-INDOLE-6-CARBOXAMIDE, 4Y3VYY2X83, CHEMBL4303171, (E/Z)-BIX02188, 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide, UNII-4Y3VYY2X83, (Z)-3-((3-((dimethylamino)methyl)phenylamino)(phenyl)methylene)-2-oxoindoline-6-carboxamide, GTPL8064, SCHEMBL16685264, SCHEMBL16685266, SCHEMBL16685268, SCHEMBL21143306, EX-A221, HMS3674E11, BCP11305

Molecular Formula: C25H24N4O2Molecular Weight: 412.500 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 4

InChIKey: WGPXKFOFEXJMBD-UHFFFAOYSA-N

• Bleomycin Sulfate
IUPAC Name: 3-[[2-[2-[2-[[(2R,3R)-2-[[(2R,3R,4S)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2R)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;hydrogen sulfate | CAS Registry Number: 9041-93-4
Synonyms: Bleomycin sulfate, Blenoxane, Bleomycin sulfate, Blenoxane, S1214_Selleck, PubChem18938, MolPort-008-155-965, Bleomycin sulfate-Supplied by Selleck Chemicals

Molecular Formula: C55H85N17O25S4Molecular Weight: 1512.622300 [g/mol]
H-Bond Donor: 21H-Bond Acceptor: 35

InChIKey: WUIABRMSWOKTOF-PATWWPTKSA-N

• BMS-540215
IUPAC Name: (2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol | CAS Registry Number: 649735-46-6
Synonyms: Brivanib, BMS540215, BMS 540215, (2R)-1-[4-(4-Fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yloxy]propanol, BMS-540215, Brivanib, BMS-540215, 649735-46-6, (2R)-1-[4-[(4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY]-5-METHYL-PYRROLO[2,1-F][1,2,4]TRIAZIN-6-YL]OXYPROPAN-2-OL, (R)-1-(4-(4-Fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo(2,1-f)(1,2,4)triazin-6-yloxy)propan-2-ol, (R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yloxy)propan-2-ol, 2-Propanol, 1-((4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo(2,1-f)(1,2,4)triazin-6-yl)oxy)-, (2R)-, 2-PROPANOL, 1-[[4-[(4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY]-5-METHYLPYRROLO[2,1-F][1,2,4]TRIAZIN-6-YL]OXY]-, (2R)-, Brivanib (USAN), S1084_Selleck, cc-87, Brivanib,BMS-540215, SureCN1227589, UNII-DDU33B674I, Brivanib (BMS540215), Brivanib, BMS 540215, Brivanib - BMS-540215

Molecular Formula: C19H19FN4O3Molecular Weight: 370.377563 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N

• BMS-754807
IUPAC Name: (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide | CAS Registry Number: 1001350-96-4
Synonyms: BMS 754807, BMS754807, UNII-W9E3353E8J, CHEMBL575448, W9E3353E8J, BMS754807, 1001350-96-4, (2S)-1-[4-[(5-Cyclopropyl-1h-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridyl)-2-methyl-pyrrolidine-2-carboxamide, (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide, (2S)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide, MLS006011175, GTPL7952, SCHEMBL1810808, MolPort-020-393-326, ABP000496, DNC014870, AKOS015949394, BCP9000431, CS-0608, RP08097, NCGC00346453-01

Molecular Formula: C23H24FN9OMolecular Weight: 461.494763 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 8

InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N

• Boceprevir
IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | CAS Registry Number: 394730-60-0
Synonyms: EBP520, BCPP000320, ABP000349, BCP9000443, PB11162, RL03502, (1R,2S,5S)-N-(4-AMINO-1-CYCLOBUTYL-3,4-DIOXOBUTAN-2-YL)-3-[(2S)-2-(TERT-BUTYLCARBAMOYLAMINO)-3,3-DIMETHYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE

Molecular Formula: C27H45N5O5Molecular Weight: 519.676700 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 5

InChIKey: LHHCSNFAOIFYRV-LEUZCIGGSA-N

• Bosutinib
IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile | CAS Registry Number: 380843-75-4
Synonyms: SKI-606, SKI 606, SKI606, Bosutinib (USAN), UNII-5018V4AEZ0, CHEBI:39112, xy]-3-quinolinecarbonitrile, AC1NS5P1, CHEMBL288441, K00615a, 4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, AC-2413, PF-5208763, ST51054132, D03252, 3-Quinolinecarbonitrile, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-, I14-1974, 4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propo, 3-Quinolinecarbonitrile, 4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-

Molecular Formula: C26H29Cl2N5O3Molecular Weight: 530.446160 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 8

InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N

• Brefeldin A
IUPAC Name: (1S,2E,7S,10Z,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one | CAS Registry Number: 20350-15-6
Synonyms: BFA, S-7727

Molecular Formula: C16H24O4Molecular Weight: 280.359360 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: KQNZDYYTLMIZCT-HHMYAMTESA-N


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