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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: SureCN526635, CHEMBL1090467, QCR-142, CHEBI:722190, 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: UNII-G819A456D0, CHEBI:522175, CID132971, ZINC03797541, CB 7598, CB-7598, 17-(3-Pyridyl)androsta-5,16-dien-3beta-ol, Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3beta)-, (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

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

InChIKey: GZOSMCIZMLWJML-VJLLXTKPSA-N

• Abiraterone acetate
IUPAC Name: [(3S,10R,13S)-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: UNII-EM5OCB9YJ6, CB 7630, CB-7630, CID132970, LS-182008, 17-(3-Pyridyl)-5,16-androstadien-3beta-acetate, Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, acetate (ester), (3beta)-

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

InChIKey: UVIQSJCZCSLXRZ-HMMZIKKISA-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: ABT-869, ABT 869, CHEBI:471147, CID11485656, EC-000.2119, N-(4-(3-Amino-1H-indazol-4-yl)phenyl)-N'-(2-fluoro-5-methylphenyl)urea, 1-(4-(3-amino-1H-indazol-4-yl)phenyl)-3-(2-fluoro-5-methylphenyl)urea, N-(4-(3-Amino-1H-indazol-4-yl)phenyl)-N1-(2-fluoro-5-methylphenyl)urea, N-[4-(3-amino-1H-indazol-4-yl)phenyl]-N'-(2-fluoro-5-methylphenyl)urea, Urea, N-(4-(3-amino-1H-indazol-4-yl)phenyl)-N'-(2-fluoro-5-methylphenyl)-

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, CHEBI:2430, NSC56464, STOCK1N-54397, CID245005, NCI60_004380, C06091, 16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate, 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate

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

InChIKey: XFSBVAOIAHNAPC-XTHSEXKGSA-N

• Agomelatine
IUPAC Name: N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide | CAS Registry Number: 138112-76-2
Synonyms: Valdoxan, Thymanax, Agomelatine [INN], Valdoxan (TN), Agomelatine (INN), AGO-178, AGO178, C15H17NO2, AGO 178, CID82148, PDSP1_001305, PDSP1_001784, PDSP2_001289, PDSP2_001767, LS-9830, S20098, N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide, N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide, S 20098, S-20098

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

InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N

• Alfacalcidol
IUPAC Name: (1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-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: alfacalcidol, 1alpha-Hydroxypregnacalciferol, LMST03020661, CID5284515, (1S,3R,5E,7Z)-9,10-secocholesta-5,7,10-triene-1,3-diol, (5E,7Z)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

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

InChIKey: OFHCOWSQAMBJIW-GITLSTMWSA-N

• Alprostadil
IUPAC Name: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid | CAS Registry Number: 745-65-3
Synonyms: alprostadil, Prostaglandin E1, Befar, Prostandin, Prostavasin, Caverject, Topiglan, Femprox, Sugiran, Viridal, Alista, Prink, Edex, Muse, FemLife, Prostin VR, Alprox-TD, PGE1, PGE1 Oligomer, Befar (TN)

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

InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-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: Alvimopan anhydrous, UNII-Q153V49P3Z, CHEBI:535293, 170098-38-1 (dihydrate), CID5488548, LY246736, trans-3,4-dimethyl-4-(3-hydroxyphenyl) piperidine, 2-((S)-2-benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanamido)acetic acid, Glycine, N-((2S)-2-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-

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-(1,5,8,12-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,5,8,12-tetrazacyclotetradecane | CAS Registry Number: 155148-31-5
Synonyms: Plerixafor, Mozobil, bicyclam JM-2987, AMD3100, Amd 3100, SDZ SID 791, SID791, UNII-S915P5499N, GNA & AMD-3100, HHA & AMD-3100, CHEBI:120346, AIDS025303, AIDS224013, AIDS224020, AIDS-025303, AIDS-224013, AIDS-224020, AMD-3100, CID65015, JM 3100

Molecular Formula: C28H54N8Molecular Weight: 502.781960 [g/mol]
H-Bond Donor: 6H-Bond Acceptor: 8

InChIKey: YIQPUIGJQJDJOS-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, Vertex, Vertex VX478, 1hpv, Amprenavir [USAN], Agenerase (TM), Agenerase (TN), GNA & Amprenavir, HHA & Amprenavir, 1t7j, VX-478, VX 478, HSDB 7157, Amprenavir (JAN/USAN/INN), DRG-0258, C25H35N3O6S, CHEBI:40050, 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: M-Amsacrine, m-Amsa hydrochloride, Amsacrine hydrochloride, m-AMSA, MLS002153376, A9809_SIGMA, NCI-C03190, NSC 141549, NSC141549, NCGC00093644-01, LS-90297, SMR000875352, EU-0100154, METHANESULFON-M-ANISIDIDE 4'-(9-ACRIDINYLAMINO)-,, 4'-(9-Acridinylamino)methanesulfon-m-aniside monohydrochloride, Methanesulfone-m-anisidine-4'-((9-acridinyl)amino) hydrochloride, Methanesulfon-m-anisidide, 4'-(9-acridinylamino)-, monohydrochloride, Methanesulfon-m-anisidine, 4'-((9-acridinyl)amino)-, hydrochloride, Methanesulfonyl-m-anisidine, 4'-(9-acridinylamino)-, monohydrochloride, N-(4-(9-Acridinylamino)-3-methoxyphenyl)-methanesulfonamide monohydrochloride

Molecular Formula: C21H20ClN3O3SMolecular Weight: 429.919800 [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: UNII-P7T269PR6S, MK0859, MK-0859, CID11556427, CID 11556427

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

InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N

• Angoroside C
IUPAC Name: [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | CAS Registry Number: 115909-22-3
Synonyms: CID6444153

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

InChIKey: KLQXMRBGMLHBBQ-FUNGFBQYSA-N

• Anidulafungin
Synonyms: Eraxis, Eraxis (TN), Anidulafungin (USAN), D03211

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

InChIKey: JHVAMHSQVVQIOT-SYUWSXCKSA-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, JI-20 A, BRN 1668513, LS-147000, 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-

Molecular Formula: C19H39N5O9Molecular Weight: 481.541060 [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-[[(2S,3R)-2-[(1R)-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: Emend, Aprepitant [USAN], MK 869, MK 0869, DB00673, NCGC00181785-01, LS-156477, L 754030, 3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, 3H-1,2,4-Triazol-3-one, 5-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, (2R-(2alpha(R*),3alpha))-, 221350-96-5, 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one, 5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one

Molecular Formula: C23H21F7N4O3Molecular Weight: 534.426662 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 12

InChIKey: ATALOFNDEOCMKK-BYYRLHKVSA-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, 52328-98-0, 1,7-Bis-(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one, Curcumin dimethyl ether, ASC J9, ASCJ-9, AC1O53VS, UNII-D60XLY608D, Go-Y025, CHEMBL128748, GO Y025, CHEBI:312538, GO-Y-025, NSC734923, RSC004738, AKOS015891371, CS-0533, LS40141, NSC-734923, AK-48591

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-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate | CAS Registry Number: 198904-31-3
Synonyms: Latazanavir, Zrivada, Reyataz, Atazanavir sulfate, 2aqu, Atazanavir (INN), Reyataz (TN), Atazanavir [INN:BAN], Reyataz (*1:1 sulfate*), BMS 232632, BMS-232632, CHEBI:37924, HSDB 7339, CGP 73547, AIDS057755, AIDS-057755, CGP-73547, CID148192, DB01072, LS-183909

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-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate; sulfuric acid | CAS Registry Number: 229975-97-7
Synonyms: Reyataz, Atazanavir sulfate, Zrivada, Atanazavir sulfate, Reyataz (TN), Atazanavir sulfate [USAN], Atazanavir sulfate (JAN/USAN), BMS-232632-05, CGP-73547, CID158550, BMS-232632, LS-186585, D01276, 2,5,6,10,13-Pentaazatetradecanedioic acid, 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)-, sulfate (1:1) (salt), 2,5,6,10,13-Pentaazatetradecanedioic acid, 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)-, sulfate (1:1) (salt), Dimethyl (3S,8S,9S,12S)-9-benzyl-3,12,di-tert-butyl-8-hydroxy-4,11-dioxo-6-(p-2-pyridylbenzyl)-2,5,6,10,13-pentaazatetradecanedioate, sulfate (1:1) (salt)

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

InChIKey: DQSGVVGOPRWTKI-QVFAWCHISA-N

• Atipamezole
IUPAC Name: 5-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole | CAS Registry Number: 104054-27-5
Synonyms: Antisedan, antipamezole, Antisedan (TN), Atipamezol [Spanish], Atipamezolum [Latin], Atipamezole (USAN/INN), Atipamezole [USAN:BAN:INN], 4-(2-Ethyl-2-indanyl)imidazole, MPV 1248, MPV-1248, C14H16N2, CID71310, PDSP1_001582, PDSP2_001566, ZINC05424171, LS-171901, D03002, 1H-Imidazole, 4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-

Molecular Formula: C14H16N2Molecular Weight: 212.290240 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 1

InChIKey: HSWPZIDYAHLZDD-UHFFFAOYSA-N

• Avanafil
IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide | CAS Registry Number: 330784-47-9
Synonyms: UNII-DR5S136IVO, TA 1790, 330785-17-6, 5-Pyrimidinecarboxamide, 4-(((3-chloro-4-methoxyphenyl)methyl)amino)-2-((2S)-2-(hydroxymethyl)-1-pyrrolidinyl)-N-(2-pyrimidinylmethyl)-, 647841-09-6

Molecular Formula: C23H26ClN7O3Molecular Weight: 483.950640 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 9

InChIKey: WEAJZXNPAWBCOA-UHFFFAOYSA-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: Avasimibe [USAN], Avasimibe (USAN/INN), UNII-28LQ20T5RC, CI-1011, CHEBI:263574, CID166558, CI 1011, LS-28486, D03012, C423185, 2,6-Diisopropylphenyl ((2,4,6-triisopropylphenyl)acetyl)sulfamate, ((2,4,6-Tris(1-methylethyl)phenyl)acetyl)sulfamic acid 2,6-bis(1-methylethyl)phenyl ester, Benzeneacetamide, N-((2,6-bis(1-methylethyl)phenoxy)sulfonyl)-2,4,6-tris(1-methylethyl)-, N-((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)-2,4,6-tris(1-methylethyl)benzeneacetamide, [2-(2,4,6-Triisopropyl-phenyl)-acetyl]-sulfamic acid 2,6-diisopropyl-phenyl ester, 2,6-bis(1-methylethyl)phenyl ((2,4,6-tris(1-methylethyl)phenyl)acetyl)sulfamate, N-((2,6-Bis(1-methylethyl)phenoxy)sulfonyl)-2,4,6-tris(1-methylethyl)-benzeneacetamide

Molecular Formula: C29H43NO4SMolecular Weight: 501.721020 [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: SPP301, UNII-L94KSX715K, SPP 301, CID9912992, Ro 67-0565, C484919, L001646, 2-Pyridinesulfonamide, N-(6-methoxy-5-(2-methoxyphenoxy)-2-(4-pyridinyl)-4-pyrimidinyl)-5-methyl-, 5-methylpyridine-2-sulfonic acid (6-methoxy-5-(2-methoxyphenoxy)-2-(pyridin-4-yl)pyrimidin-4-yl)amide, N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-yl-pyrimidin-4-yl]-5-methyl-pyridine-2-sulfonamide

Molecular Formula: C23H21N5O5SMolecular Weight: 479.508340 [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: Axitinib [USAN], AG-013736, CID6450551, AG-13736, AG 013736, Benzamide, N-methyl-2-((3-((1E)-2-(2-pyridinyl)ethenyl)-1H-indazo)-6-yl)thio)-, N-methyl-2-((3-((1E)-2-(pyridin-2-yl)ethenyl)-1H-indazol-6-yl)sulfanyl)benzamide, 790713-39-2

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, methyl azetidine-3-carboxylate HCl, Azetidine-3-Methyl carboxylate Hydrochloride, 3-AZETIDINECARBOXYLIC ACID, METHYL ESTER, HYDROCHLORIDE, Azetidine-3-carboxylic acid methyl ester hydrochloride, PubChem23516, ACMC-209tka, SureCN364708, KSC496A1F, CTK3J6012, MolPort-003-982-079, Azetidine-3-carboxylic acid methyl, HT877, QC-21, ANW-42584, HT1176, AKOS015845781, AC-5894, AG-F-43663, PB17252

Molecular Formula: C5H10ClNO2Molecular Weight: 151.591400 [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: Cytostasan, Treanda, Ribomustin, Ribomustin (TN), Treanda (TN), Bendamustine hydrochloride, Bendamustin hydrochloride, IMET 3393, CCRIS 1864, SDX 105, NSC 138783, NSC138783, Bendamustine hydrochloride (JAN/USAN), LS-33224, D07085, WLN: T56 BN DNJ B1 C3VQ GN2G2G &GH, 2-Benzimidazolinebutryric acid, 1-methyl-5-bis(2-chloroethyl)amino-, hydrochloride, gamma(1-Methyl-5-bis(beta-chloraethyl)aminobenzimidazoyl-2)buttersaeurehydrochlorid [German], .gamma.(1-Methyl-5-bis(.beta.-chloraethyl)aminobenzimidazolyl)buttersaeurehydrochlorid, .gamma.-[1-Methyl-5-bis(.beta.-chloroaethyl)aminobenzimidazoyl]buttersauere hydrochlorid

Molecular Formula: C16H22Cl3N3O2Molecular Weight: 394.723780 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 5

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, AG-E-55891, NCGC00189074-01, 2-(2-chloro-4-iodophenylamino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide, 2-[(2-CHLORO-4-IODOPHENYL)AMINO]-N-(CYCLOPROPYLMETHOXY)-3,4-DIFLUOROBENZAMIDE, DSSTox_CID_28871, DSSTox_RID_83140, DSSTox_GSID_48945, PD184352, CI1040, C.I. 1040, CAS-212631-79-3, CI 1040, S1020_Selleck, AC1OCFGE, cc-384, CHEMBL105442, QCR-25

Molecular Formula: C17H14ClF2IN2O2Molecular Weight: 478.659536 [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, NVP-BEZ 235, BEZ 235, NVPBEZ235, 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 BEZ235, S1009_Selleck, Kinome_2911, NVP-BEZ-235, CHEBI:71952, MolPort-005-737-784, NVP-BEZ235, BEZ235, ZINC24760115, ST51056474, 2-Methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile, S14-0511, dactolisib, 2-(4-(2,3-dihydro-3-methyl-2-oxo-8-(quinolin-3-yl)imidazo[4,5-c]quinolin-1-yl)phenyl)-2-methylpropanenitrile

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, AG-G-25998, SureCN3154275, ACMC-1B4J1, CTK5B3826, MolPort-003-982-183, HT846, AB2656, ANW-33960, SBB068278, ZINC39952166, AKOS014514233, PB16098, RP27324, 1-CBZ-3-(HYDROXYMETHYL)AZETIDINE, AK-59500, KB-75450, AM20040872, FT-0652649

Molecular Formula: C12H15NO3Molecular Weight: 221.252400 [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, SureCN14539329, CTK4G2338, MolPort-003-982-181, HT835, ANW-44865, AKOS015836415, AG-L-59898, PB10880, RP26974, AK-40817, KB-70713, AM20040101, FT-0687404, A-5801, I14-20441, 3-CYANO-AZETIDINE-1-CARBOXYLIC ACID BENZYL ESTER, 1-AZETIDINECARBOXYLIC ACID, 3-CYANO-, PHENYLMETHYL ESTER, 288851-42-3 3-Cyano-azetidine-1-carboxylic acid benzyl ester

Molecular Formula: C12H12N2O2Molecular Weight: 216.235880 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 3

InChIKey: OWGOVPJMOBRPON-UHFFFAOYSA-N

• Beraprost Sodium
IUPAC Name: 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]butanoic acid | CAS Registry Number: 88475-69-8
Synonyms: beraprost, Beraprost [USAN:INN], Beraprostum [INN-Latin], TRK 100, TRK-100, MDL 201229, C24H30O5, ML 1229, CID5282428, LS-57736, (+-)-(1R,2R,3aS,8bS)-2,3,3a,8b-Tetrahydro-2-hydroxy-1-((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta(b)benzofuran-5-butyric acid, 1H-Cyclopenta(b)benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-, 2-Hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta(b)benzofuran-5-butanoic acid, 1H-Cyclopenta(b)benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-, monosodium salt, 4-(1,2,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyloct-6-yne-1-enyl)-5-cyclopenta(b)benzofuranyl)butyrate, 88430-50-6

Molecular Formula: C24H30O5Molecular Weight: 398.492000 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 5

InChIKey: CTPOHARTNNSRSR-OUKQBFOZSA-N

• 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: Besivance, Besifloxacin HCl, UNII-7506A6J57T, CID10224595, CID 10224595

Molecular Formula: C19H22Cl2FN3O3Molecular Weight: 430.300683 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 7

InChIKey: PMQBICKXAAKXAY-HNCPQSOCSA-N

• Bestatin
IUPAC Name: (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid | CAS Registry Number: 58970-76-6
Synonyms: Ubenimex, Ubestatin, Ubenimexum [Latin], 1txr, Ubenimex [INN:JAN], Bestatin hydrochloride, Tocris-1956, Lopac0_000214, BSPBio_001553, KBioGR_000273, KBioSS_000273, MLS000028649, MLS001424177, 482609_ALDRICH, BCBcMAP01_000178, EINECS 261-529-2, KBio2_000273, KBio2_002841, KBio2_005409, KBio3_000545

Molecular Formula: C16H24N2O4Molecular Weight: 308.372760 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 5

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, Targretyn, Targrexin, Bexarotene [USAN], LG69 compound, Targretin (TN), 3-methyl-TTNEB, Elan brand of bexarotene, Bexarotene (USAN/INN), Ligand brand of bexarotene, LGD 1069, CHEBI:50859, HSDB 7453, LGD1069, C24H28O2, CID82146, LG 1069, LGD-1069, LG1069, LG100069

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: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide | CAS Registry Number: 155206-00-1
Synonyms: Lumigan, Latisse, Lumigan (TN), Bimatoprost (USAN/INN), Bimataprost [USAN:INN:BAN], AGN 192024, CHEBI:51230, AGN-192024, CID5311027, DB00905, NCGC00181745-01, LS-181817, D02724, (Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-5-heptenamide, 5-Heptenamide, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-, (5Z)-, 5-Heptenamide, 7-(3,5-dihydroxy-2-(3-hydrdoxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-, (1R-(1alpha(Z),2beta(1E,3S*),3alpha,5alpha))-, (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide, (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide, 15M, 267244-98-4

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

InChIKey: AQOKCDNYWBIDND-FTOWTWDKSA-N

• BIX 02188
IUPAC Name: (3Z)-3-[[3-[(dimethylamino)methyl]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide | CAS Registry Number: 334949-59-6
Synonyms: BIX-02188, BIX02188, 1094614-84-2, UNII-4Y3VYY2X83, AKOS015966567, CS-0214, RL03227, HY-12055, KB-48105, BIX02188|334949-59-6|BIX-02188, (3Z)-3-[[[3-[(Dimethylamino)methyl]phenyl]amino]phenylmethylene]-2,3-dihydro-2-oxo-1H-indole-6-carboxamide

Molecular Formula: C25H24N4O2Molecular Weight: 412.483660 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 4

InChIKey: FSZPIAXLCCQFCM-FCQUAONHSA-N

• Bleomycin Sulfate
IUPAC Name: 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[3-[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 | CAS Registry Number: 9041-93-4
Synonyms: bleomycin, Bleomycins, Bleomicin, Bleocin, bleomycin a2, bleomycin B2, Bleomycin A(2), Bleomycin B(2), Bleomycine [INN-French], Bleomycinum [INN-Latin], Bleomicina [INN-Spanish], CCRIS 2754, HSDB 3208, NSC 125066, C55H85N17O21S3, LMPK03000007, LS-524, NDC 0015-3010, 11056-06-7, 1400-95-9

Molecular Formula: C55H84N17O21S3+Molecular Weight: 1415.551760 [g/mol]
H-Bond Donor: 20H-Bond Acceptor: 30

InChIKey: OYVAGSVQBOHSSS-WXFSZRTFSA-O

• 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, UNII-DDU33B674I, CHEBI:443041, BMS540215, AC-5252, BMS 540215, CID11234052, CID 11234052, (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[1,2-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)-

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: BMS754807, BMS 754807, 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, SureCN1810808, cc-531, CHEMBL575448, CHEBI:670962, ABP000496, DNC014870, AKOS015949394, BCP9000431, CS-0608, RP08097, NCGC00346453-01, HY-10200, KB-75642, BRD-K13049116-001-02-4, BMS-754807,CAS:1001350-96-4, BMS-754807|1001350-96-4|BMS754807

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-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | CAS Registry Number: 394730-60-0
Synonyms: CHEBI:460720, SCH503034, SCH 503034, CID10324367, (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxypropyl]-3-[2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide, 1-((S)-1-((1R,2S,5S)-2-((4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl)-6,6-dimethyl-3-aza-bicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl)-3-tert-butylurea

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

InChIKey: LHHCSNFAOIFYRV-DOVBMPENSA-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: Bosutinib (USAN), Bosutinib [USAN], SKI-606, CHEBI:39112, SKI 606, K00615a, CID5328940, D03252, 3-Quinolinecarbonitrile, 4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-, 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, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

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

InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N

• Brefeldin A
IUPAC Name: (1R,2S,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one | CAS Registry Number: 20350-15-6
Synonyms: Ascotoxin, brefeldin A, Decumbin, Cyanein, Lunatin, Nectrolide, Synergisidin, Cyanaein, (+)-Brefeldin A, Pfizer B 174987, NSC56310, NSC89671, PFIZER B174987, NSC107456, NSC244390, AIDS003358, Antibiotic from Penicillium cyaneum, AIDS-003358, CID5351204, B 174987

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

InChIKey: KQNZDYYTLMIZCT-PNFJWZTBSA-N


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