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Profile: LC Laboratories is a leading manufacturer of laboratory reagents used to study signal transduction processes in biomedical research and for preclinical conditions. Our product line includes bortezomib, bosutinib, brefeldin , canertinib dihydrochloride, celecoxib, chelerythrine, cyclopamine, cyclosporin A, cyclosporine, daidzein and daidzin.

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• A-Cyano-(3,4-dihydroxy)-N-benzylcinnamide
IUPAC Name: (Z)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide | CAS Registry Number: 134036-52-5
Synonyms: AC1NS47P, 2-Cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide, CHEMBL1257042, ABP000823, ZINC12352668, AKOS005146338, BRD-K12357156-001-01-5, (Z)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

Molecular Formula: C17H14N2O3Molecular Weight: 294.304660 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 4

InChIKey: TUCIOBMMDDOEMM-ZSOIEALJSA-N

• Adezmapimod
IUPAC Name: 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine | CAS Registry Number: 152121-47-6
Synonyms: 1pme, Tocris-1202, Tocris-1402, SB 203580, CBiol_001970, BSPBio_001104, nchembio.2007.59-comp4, SB-203580, S8307_SIGMA, SB203580, BIS0733, InSolution™ SB 203580, CHEBI:100250, MolPort-000-006-291, AIDS155260, AIDS220089, Bio1_000256, Bio1_000745, Bio1_001234, AIDS-155260

Molecular Formula: C21H16FN3OSMolecular Weight: 377.434643 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N

• Ascomycin
Synonyms: ascomycin, Immunomycin, A3835_SIGMA, FK 520, FR 520, NSC 106410, NSC-106410, CID6437370, FR 900520, NCGC00179225-01, LS-22015, LS-64246, L 683590, Ascomycin from Streptomyces hygroscopicus var. ascomyceticus, 15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-8-ethyl-3-(2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl)-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S-(3R*(E(1S*,3S*,4S*)),4S*,19S*,26aR*))-, 15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-(2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl)-14,16-dimethoxy-4,10,12,18-tetram, 11011-38-4, 126340-36-1, 133876-12-7, 137767-75-0

Molecular Formula: C43H69NO12Molecular Weight: 792.007460 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 12

InChIKey: ZDQSOHOQTUFQEM-PKUCKEGBSA-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

• Bafilomycin A1
IUPAC Name: (2Z,4E,6R,7S,8S,10E,12E,14S,15R)-15-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-7-hydroxy-2,14-dimethoxy-4,6,8,10-tetramethyl-16-oxacyclohexadeca-2,4,10,12-tetraen-1-one | CAS Registry Number: 88899-55-2
Synonyms: bafilomycin A1, nchembio.150-comp2, BSPBio_001470, MEGxm0_000385, ACon0_000813, CHEBI:22689, MolPort-001-739-960, AIDS160231, NSC 381866, AIDS-160231, C35H58O9, CPD-10325, NSC381866, CID6436223, LS-178068, Hygrolidin, 21-O-de(3-carboxy-1-oxo-2-propenyl)-2-demethyl-2-methoxy-24-methyl-, (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-{(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyltetrahydro-2H-pyran-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one

Molecular Formula: C35H58O9Molecular Weight: 622.829620 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 9

InChIKey: XDHNQDDQEHDUTM-JQWOJBOSSA-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

• Bortezomib
IUPAC Name: [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid | CAS Registry Number: 179324-69-7
Synonyms: Velcade, Pyz-Phe-boroLeu, Velcade (TN), DPBA, PROSCRIPT BORONIC ACID, Bortezomib (JAN/USAN/INN), PS-341, Ps 341, LDP-341, LPD 341, LPD-341, MLN-341, AIDS004352, AIDS-004352, CID387447, NSC681239, NSC-681239, NCI60_029010, D03150, BO2

Molecular Formula: C19H25BN4O4Molecular Weight: 384.237200 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 6

InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-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

• Canertinib dihydrochloride
IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide dihydrochloride | CAS Registry Number: 289499-45-2
Synonyms: Canertinib dihydrochloride [USAN], CI-1033, Canertinib dihydrochloride (USAN), CI1033, CI 1033, PD-183805, CID156413, PD 183805, PD-0183805, LS-185636, D03350, 2-Propenamide, N-(4-((3-chloro-4-fluorophenyl) amino)-7-(3-(4-morpholinyl) propoxy)-6-quinazolinyl)-, dihydrochloride, N-(4-(3-chloro-4-fluorophenyl)amino)-7-(3-morpholin-4-yl)propoxy)quinazolin-6-yl)prop-2-enamide dihydrochloride, 2-Propenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-(4-morpholinyl)propoxy)-6-quinazolinyl)-, dihydrochloride

Molecular Formula: C24H27Cl3FN5O3Molecular Weight: 558.860283 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 8

InChIKey: JZZFDCXSFTVOJY-UHFFFAOYSA-N

• Celecoxib
IUPAC Name: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide | CAS Registry Number: 169590-42-5
Synonyms: celecoxib, Celebrex, Celebra, Celocoxib, Celecox, Onsenal, Solexa, Celebrex (TN), Celecoxib [USAN], Spectrum_000432, 1oq5, Mack brand of celecoxib, Pfizer brand of celecoxib, Searle brand of celecoxib, Spectrum2_001576, Spectrum3_001996, Spectrum4_000182, Spectrum5_001324, Heumann brand of celecoxib, YM177

Molecular Formula: C17H14F3N3O2SMolecular Weight: 381.372170 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 8

InChIKey: RZEKVGVHFLEQIL-UHFFFAOYSA-N

• Chelerythrine chloride
IUPAC Name: 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium chloride | CAS Registry Number: 3895-92-9
Synonyms: Chelerythrine, chloride, Chelerythrine hydrochloride, Ambap2084, C21H18NO4, EINECS 223-444-9, NSC 36405, Chelerythrine, hydroxide, hydrochloride, NSC36405, NSC646662, NCGC00093703-01, LS-52942, EU-0100241, Chelerythrine, hydroxide, hydrochloride (8CI), 1,2-Dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridinium chloride, (1,3)Benzodioxolo(5,6-c)phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride, (1,3)Benzodioxolo(5,6-c)phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride (9CI), [1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride, 34316-15-9

Molecular Formula: C21H18ClNO4Molecular Weight: 383.824920 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 5

InChIKey: WEEFNMFMNMASJY-UHFFFAOYSA-M

• Cyclopamine
IUPAC Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol | CAS Registry Number: 4449-51-8
Synonyms: CYCLOPAMINE, 11-Deoxojervine, nchembio753-comp1, nchembio.142-comp3, Jervine, 11-deoxo-, BSPBio_001032, C4116_SIGMA, CHEBI:522489, CID442972, NSC734950, NCGC00163474-03, C10798, (3beta,22S,23R)-17,23-epoxyveratraman-3-ol, BRD-K58938839-001-03-8, Veratraman-3-ol, 17,23-epoxy-, (3-beta,23-beta)-, Spiro(9H-benzo(a)fluorene-9,2'(3'H)-furo(3,2-b)pyridin)-3-o l, 1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octa deca hydro-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-, Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-3-ol, 1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)- (9CI)

Molecular Formula: C27H41NO2Molecular Weight: 411.619940 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 3

InChIKey: QASFUMOKHFSJGL-LAFRSMQTSA-N

• Cyclosporin A
IUPAC Name: (2S,5S,8S,11S,14R,17S,20S,23S,26S,32S)-32-ethyl-2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,6,9,12,14,17,21,27,30-nonamethyl-8,11,20,26-tetrakis(2-methylpropyl)-5,23-di(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33-undecazacyclotritriacontane-1,4,7,10,13,16,19,22,25,28,31-undecone | CAS Registry Number: 59865-13-3
Synonyms: cyclosporin A, cyclosporine, Ciclosporin, Cyclosporin, Sandimmune, Ramihyphin A, Sigmasporin, Consupren, Cyclokat, Mitogard, Neoplanta, Papilock, Pulminiq, Restasis, Sandimmun, Equoral, Gengraf, Vekacia, Neoral, Cyclosporine A

Molecular Formula: C62H111N11O12Molecular Weight: 1202.611240 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 12

InChIKey: PMATZTZNYRCHOR-CGLBZJNRSA-N

• Dactolisib
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

• Daidzein
IUPAC Name: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one | CAS Registry Number: 486-66-8
Synonyms: daidzein, Daidzeol, Diadzein, Isoaurostatin, 4',7-Dihydroxyisoflavone, 7,4'-Dihydroxyisoflavone, Daidzein (6CI), nchembio.76-comp16, Spectrum_000255, Tocris-1417, BiomolKI_000060, Spectrum2_000053, Spectrum3_000191, Spectrum4_001964, Spectrum5_000857, Lopac-D-7802, BiomolKI2_000066, UPCMLD-DP052, CCRIS 7600, Lopac0_000412

Molecular Formula: C15H10O4Molecular Weight: 254.237500 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N

• Daidzin
IUPAC Name: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | CAS Registry Number: 552-66-9
Synonyms: Daidzoside, Daidzein 7-glucoside, Daidzein-7-glucoside, Daidzein 7-O-glucoside, Ambap7584, 4',7-Dihydroxyisoflavone, daidzein 7-O-beta-D-glucoside, nchembio.2007.28-comp34, MEGxp0_000530, 7-O-B-D-GLUCOPYRANOSIDE, 30408_FLUKA, ACon1_002092, CHEBI:42202, BRN 0059741, Daidzein-7-O-beta-D-glucopyranoside, CID107971, NCGC00163532-01, NCGC00179839-01, LS-39679, C10216

Molecular Formula: C21H20O9Molecular Weight: 416.378100 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 9

InChIKey: KYQZWONCHDNPDP-QNDFHXLGSA-N

• Dasatinib
IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide | CAS Registry Number: 302962-49-8
Synonyms: Sprycel, BMS Dasatinib, Dasatinib [USAN], Dasatinib (USAN), nchembio.117-comp11, SPRYCEL (TN), BMS-354825, BMS354825, BMS 354825, CHEBI:49375, NSC732517, CID3062316, DB01254, NSC-732517, NCGC00181129-01, BCB03_000715, LS-186641, LS-187028, LS-187773, D03658

Molecular Formula: C22H26ClN7O2SMolecular Weight: 488.005540 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 8

InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N

• Docetaxel
Synonyms: docetaxel, Taxotere, Docetaxol, Docetaxel anhydrous, nchembio853-comp8, Docetaxel, Trihydrate, nchembio.2007.34-comp7, 01885_FLUKA, XRP-6976L, ANX-514, SDP-014, DB01248, NSC-628503, RP-56976, SL-00678, C11231, TXL, (2alpha,5beta,7beta,10beta,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (aR,bS)-b-[[(1,1-dimethylethoxy)carbonyl]amino]-a-hydroxybenzenepropanoate

Molecular Formula: C43H53NO14Molecular Weight: 807.879220 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 14

InChIKey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N

• Doramapimod
IUPAC Name: 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea | CAS Registry Number: 285983-48-4
Synonyms: nchembio.162-comp7, BIRB-796, 1kv2, UNII-HO1A8B3YVV, Doramapimod (USAN/INN), BIRB 796, CID156422, DB03044, D03736, 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, B96, 1-(3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-3-(4-(2-(morpholin-4-yl)ethoxy)naphthalen-1-yl)urea, 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3(4-(2-morpholin-4-yl-ethoxy)naphthalen-1-yl)urea, 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea, Urea, N-(3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-N'-(4-(2-(4-morpholinyl)ethoxy)-1-naphthalenyl)-

Molecular Formula: C31H37N5O3Molecular Weight: 527.657180 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 5

InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N

• Dovitinib
IUPAC Name: 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-ylidene]quinolin-2-one | CAS Registry Number: 405169-16-6
Synonyms: Kinome_1513, SureCN172687, SureCN949705, SureCN9975396, SureCN10330209, CTK4I3259, AG-F-43728, NCGC00249685-01, NCGC00249685-02, 196472-EP2270000A1, 2(1H)-Quinolinone,4-amino-5-fluoro-3-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]-, 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]-1h-quinolin-2-one, 2(1H)-Quinolinone,4-amino-5-fluoro-3-[5-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]- (9CI);4-Amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one;Dovitinib, 4-AMINO-5-FLUORO-3-[6-(4-METHYLPIPERAZIN-1-YL)-1H-BENZIMIDAZOL-2-YL]QUINOLIN-2(1H)-ONE

Molecular Formula: C21H21FN6OMolecular Weight: 392.429443 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 7

InChIKey: KCOYQXZDFIIGCY-UHFFFAOYSA-N

• Erlotinib hydrochloride
IUPAC Name: N-(4-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride | CAS Registry Number: 183319-69-9
Synonyms: Tarceva, Tarceva (TN), Erlotinib hydrochloride (JAN/USAN), CID11954378, D04023

Molecular Formula: C22H24ClN3O4Molecular Weight: 429.896660 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 7

InChIKey: OMDIKDVVYHAXGO-UHFFFAOYSA-N

• Everolimus
Synonyms: Certican, Afinitor, Everolimus [USAN], SDZ-RAD, RAD001, NVP-RAD-001, RAD 001, RAD-001C, 42-O-(2-Hydroxyethyl)rapamycin, RAD-001, Rapamycin, 42-O-(2-hydroxyethyl)-, 42-O-(2-Hydroxy)ethyl rapamycin, NCGC00167512-01, LS-143292, (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.04,9)hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone, RAD, (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.0(sup 4,9))hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone

Molecular Formula: C53H83NO14Molecular Weight: 958.224420 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 14

InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N

• Fasudil Dihydrochloride
IUPAC Name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline;hydrate;dihydrochloride | CAS Registry Number: 203911-27-7
Synonyms: Fasudil dihydrochloride hydrate, AKOS015969145

Molecular Formula: C14H21Cl2N3O3SMolecular Weight: 382.305840 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 6

InChIKey: VVFNNIZQBKKYSC-UHFFFAOYSA-N

• Fasudil hydrochloride
IUPAC Name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline hydrochloride | CAS Registry Number: 105628-07-7
Synonyms: Fasudil, Fasdil, Eril, AT 877 hydrochloride, HA 1077 hydrochloride, Fasudil hydrochloride (JAN), C14H17N3O2S.HCl, MLS000069344, ha-1077, HA-1077 DIHYDROCHLORIDE, AT-877, CID163751, NCGC00180915-01, LS-60222, SMR000058993, D01840, 1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)-, monohydrochloride, Hexahydro-1-(5-isoquinolinylsulfonyl)-1H-1,4-diazepine monohydrochloride, 133337-43-6

Molecular Formula: C14H18ClN3O2SMolecular Weight: 327.829620 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 5

InChIKey: LFVPBERIVUNMGV-UHFFFAOYSA-N

• Fingolimod hydrochloride
IUPAC Name: 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochloride | CAS Registry Number: 162359-56-0
Synonyms: Fty-720, Fty 720, FTY720, C19H33NO2.HCl, FTY-720A, Fingolimod hydrochloride [USAN], CID107969, Fingolimod hydrochloride (JAN/USAN), IN1328, LS-120139, D04187, 1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, hydrochloride, 2-Amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride, 2-Amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol, HCl

Molecular Formula: C19H34ClNO2Molecular Weight: 343.931760 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 3

InChIKey: SWZTYAVBMYWFGS-UHFFFAOYSA-N

• Forskolin
IUPAC Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate | CAS Registry Number: 66575-29-9
Synonyms: forskolin, Colforsin, Coleonol, colforsina, colforsine, colforsinum, Boforsin, Ocufors, Adehl, Colforsine [French], Colforsinum [Latin], Colforsina [Spanish], Colforsin [USAN:INN], nchembio.79-comp16, Ambap3655, Colforsin (USAN/INN), forskolin/ rolipram mixture, MolMap_000021, MLS001066384, MLS001333255

Molecular Formula: C22H34O7Molecular Weight: 410.501160 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 7

InChIKey: OHCQJHSOBUTRHG-KGGHGJDLSA-N

• Gefitinib
IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine | CAS Registry Number: 184475-35-2
Synonyms: Iressa, Irressat, Gefitini; Iressa, Gefitinib [USAN], Iressa (TN), nchembio866-comp14, nchembio.117-comp18, ZD1839, KBioSS_002241, Gefitinib (JAN/USAN/INN), ZD 1839, CCRIS 9011, STOCK6S-52331, CHEBI:49668, ZD-1839, CID123631, NSC715055, DB00317, NCGC00159455-02, NCGC00159455-03

Molecular Formula: C22H24ClFN4O3Molecular Weight: 446.902363 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 8

InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N

• Geldanamycin
IUPAC Name: [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate | CAS Registry Number: 30562-34-6
Synonyms: geldanamycin, geldanomycin, Geldanamycin (9CI), nchembio.83-comp18, BODIPY-labeled Geldanamycin, BSPBio_001073, NChemBio.2007.10-comp1, CID5288382, IDI1_002122, NCGC00163449-01, NCGC00163449-02, Geldanamycin, Streptomyces hygroscopicus, A00271, C11222, U-29135, 2-Azabicyclo[16.3.1]docosane, geldanamycin deriv., GDM, (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate, [(3S,5S,6R,7S,8E,10R,11S,12Z,14E)-6-Hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-8,12,14,18,21-pentaen-10-yl] carbamate

Molecular Formula: C29H40N2O9Molecular Weight: 560.635900 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 9

InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N

• Genistein
IUPAC Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one | CAS Registry Number: 446-72-0
Synonyms: genistein, Genisteol, Genisterin, Prunetol, Sophoricol, Genestein, Differenol A, Isoflavone, Bonistein, 4',5,7-Trihydroxyisoflavone, 5,7,4'-Trihydroxyisoflavone, Lactoferrin-genistein, nchembio.76-comp6, Spectrum_000320, Tocris-1110, 1x7r, SpecPlus_000305, Spectrum2_000638, Spectrum3_000678, Spectrum4_001543

Molecular Formula: C15H10O5Molecular Weight: 270.236900 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 5

InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N

• Genistin
IUPAC Name: 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | CAS Registry Number: 529-59-9
Synonyms: Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside, Genistein-7-glucoside, Genisteol 7-monoglucoside, Genistin (8CI), Ambap535, Genistein 7-O-beta-D-glucoside, G0897_SIGMA, Genistein, 7-O-beta-D-glucoside, MEGxp0_000436, NSC 5112, 48756_FLUKA, ACon1_001495, CHEBI:27514, Genistein, 7-beta-D-glucopyranoside, Glucopyranoside, genistein-7, beta-D-, BRN 0064479, C21H20O10

Molecular Formula: C21H20O10Molecular Weight: 432.377500 [g/mol]
H-Bond Donor: 6H-Bond Acceptor: 10

InChIKey: ZCOLJUOHXJRHDI-CMWLGVBASA-N

• Glycitein
IUPAC Name: 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one | CAS Registry Number: 40957-83-3
Synonyms: CPD-7027, 7,4'-Dihydroxy-6-methoxyisoflavone, CID5317750, LS-185206, ST5331727, C14536, C086566, 7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 4-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-7-one, 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-

Molecular Formula: C16H12O5Molecular Weight: 284.263480 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 5

InChIKey: DXYUAIFZCFRPTH-UHFFFAOYSA-N

• Glycitin
IUPAC Name: 3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | CAS Registry Number: 40246-10-4
Synonyms: Glycitein 7-O-glucoside, CID187808, C16195

Molecular Formula: C22H22O10Molecular Weight: 446.404080 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 10

InChIKey: OZBAVEKZGSOMOJ-MIUGBVLSSA-N

• Imatinib Mesylate
IUPAC Name: methanesulfonic acid; 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide | CAS Registry Number: 220127-57-1
Synonyms: Imatinib mesylate, Gleevec, Glivec, Imatinib mesilate, Gleevac, Gleevec (TN), Glivec (TN), Imatinib Methansulfonate, imatinib methanesulfonate, Imatinib mesilate (JAN), sti-571, HSDB 7142, MLS001401456, STI571, CHEBI:31690, STI 571, CGP 57148B, GGP-57148B, CGP 53715, CGP-57148

Molecular Formula: C30H35N7O4SMolecular Weight: 589.708400 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 10

InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N

• Ingenol
Synonyms: ingenol, AIDS032969, AIDS-032969, CID463008, 4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.0<1,5>.0<10,12>]pentadeca-2,7-dien-15-one

Molecular Formula: C20H28O5Molecular Weight: 348.433320 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 5

InChIKey: VEBVPUXQAPLADL-COBWLJPFSA-N

• Ionomycin
IUPAC Name: (4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid | CAS Registry Number: 56092-81-0
Synonyms: ionomycin, HSCI1_000207, CID6912226, Ionomycin, Free Acid, Streptomyces conglobatus, Ionomycin, Free Acid, Streptomyces conglobatus in Solution, (4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid

Molecular Formula: C41H72O9Molecular Weight: 709.004980 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 9

InChIKey: PGHMRUGBZOYCAA-ADZNBVRBSA-N

• Ionomycin calcium
IUPAC Name: calcium 19,21-dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxodocosa-10,16-dienoate | CAS Registry Number: 56092-82-1
Synonyms: ionomycin

Molecular Formula: C41H70CaO9Molecular Weight: 747.067100 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 9

InChIKey: WKRWUYKLUMMAKG-UHFFFAOYSA-L

• Irinotecan hydrochloride trihydrate
Synonyms: Camptosar, Campto, Campto (TN), Irinotecan hydrochloride, CPT 11, CPT-11, Irinotecan hydrochloride hydrate, Irinotecan hydrochloride (USAN), Irinotecan hydrochloride [USAN:JAN], C35H41N3O5.3H2O.HCl, Irinotecan hydrochloride hydrate (JAN), IRINOTECAN HYDROCHLORIDE Trihydrate, LS-44590, D01061, (+)-7-Ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate, monohydrochloride, trihydrate, (1,4'-Bipiperidine)-1'-carboxylic acid, 4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, monohydrochloride, trihydrate, (S)-, (1,4'-Bipiperidine)-1'-carboxylic acid, 4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, monohydrochloride,trihydrate, (S)-

Molecular Formula: C33H45ClN4O9Molecular Weight: 677.184800 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 11

InChIKey: KLEAIHJJLUAXIQ-JDRGBKBRSA-N

• Lapatinib Ditosylate
IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid | CAS Registry Number: 388082-77-7
Synonyms: Tykerb, Tyverb, GW 572016 ditosylate, Tykerb Ditosylate, GW-572016F Ditosylate, N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine bis(4-methylbenzenesulfonate), 388082-78-8, Tykerb, Tyverb, GW-572016, Lapatinib Ditosylate, GW-572016, S1028_Selleck, LAPATINIB TOSYLATE, N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-4-quinazolinamine Bis(4-methylbenzenesulfonate) Ditosylate, GW-572016 ditosylate, Lapatinib Ditosylate,Tykerb, cc-250, CTK8E9246, MolPort-008-155-959, HMS3265I13, HMS3265I14, HMS3265J13

Molecular Formula: C43H42ClFN4O10S3Molecular Weight: 925.460783 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 15

InChIKey: UWYXLGUQQFPJRI-UHFFFAOYSA-N

• Leptomycin B
IUPAC Name: (2E,10E,12E,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid | CAS Registry Number: 87081-35-4
Synonyms: Elactocin, Probes1_000170, Probes2_000132, NSC364372, CID5458861, 2,10,12,16,18-Nonadecapentaenoic acid, 19-(3,6-dihydro-3-methyl-6-oxo-2H-pyran-2-yl)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-, 2,10,12,16,18-Nonadecaptentaenoic acid, 19-(3,6-dihydro-3-methyl-6-oxo-2H-pyran-2-yl)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-

Molecular Formula: C33H48O6Molecular Weight: 540.730620 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: YACHGFWEQXFSBS-SAYXANOCSA-N

• Lestaurtinib
Synonyms: Lestaurtinib (USAN/INN), CEP-701, CEP 701, SPM-924, KT-5555, CID126565, KT5555, SP 924, KT 5555, NCGC00168772-01, D04696, A 1544750, 156256-78-9, 9,12-Epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocin-1-one, 2,3,9,10,11,12-hexahydro-10-hydroxy-10-(hydroxymethyl)-9-methyl-, (9S,10S,12R)-, 9,12-Epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocin-1-one, 2,3,9,10,11,12-hexahydro-10-hydroxy-10-(hydroxymethyl)-9-methyl-, (9S-(9alpha,10beta,12alpha))-

Molecular Formula: C26H21N3O4Molecular Weight: 439.462640 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 6

InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N

• LY294002
IUPAC Name: 2-morpholin-4-yl-8-phenylchromen-4-one | CAS Registry Number: 154447-36-6
Synonyms: nchembio790-comp36, Tocris-1130, 1yi3, BiomolKI_000029, Lopac-L-9908, BiomolKI2_000037, LY 294002, CBiol_002046, Lopac0_000710, BSPBio_001223, KBioGR_000563, KBioSS_000563, LY-294,002 hydrochloride, 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one, BCBcMAP01_000117, KBio2_000563, KBio2_003131, KBio2_005699, KBio3_001005, KBio3_001006

Molecular Formula: C19H17NO3Molecular Weight: 307.343180 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 4

InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N

• Masitinib
IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide | CAS Registry Number: 790299-79-5
Synonyms: Masivet, AB1010, AB-1010, AB 1010, CHEMBL1908391, CHEBI:63450, AB1010, Masivet, Masitinib, 4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-thiazolyl]amino]phenyl]benzamide, N-(4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide, Masitinib (INN), 4-((4-Methylpiperazin-1-yl)methyl)-N-(4-methyl-3-((4-(pyridin-3-yl)-1,3-thiazol-2-yl)amino)phenyl)benzamide, 4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)benzamide, S1064_Selleck, UNII-M59NC4E26P, cc-179, CTK8E8465, HMS3244J04, HMS3244J08, HMS3244J12, ABP000249

Molecular Formula: C28H30N6OSMolecular Weight: 498.642400 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 7

InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N

• Midostaurin
Synonyms: Benzoylstaurosporine, Midostaurin [INN], 4'-N-Benzoylstaurosporine, Cgp 41251, 4'-N-benzoyl staurosporine, Cgp 41 251, PKC 412, CGP-41251, C20H23FN4O3, CID104937, LS-172464, C059539, Benzamide, N-(2,3,9,10,11,12-hexahydro-9-methoxy-8-methyl-1-oxo-8,12-epoxy-1H,8H-2,7b,12a-triazadibenzo(a,g)cyclonona(cde)trinden-10-yl)-N-methyl-, (8alpha,9beta,10beta,12alpha)-, Benzamide, N-((9S,10R,11R,13R)-2,3,9,10,11,12-hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methyl-, Benzamide, N-((9S,10R,11R,13R)-2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methyl-, N-((9S,10R,11R,13R)-10-methoxy-9-methyl-1-oxo-2,3,10,11,12,13-hexahydro-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methylbenzamide

Molecular Formula: C35H30N4O4Molecular Weight: 570.637100 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: IIQIEMHSDLLZQA-QZPVEUDVSA-N

• Mubritinib
IUPAC Name: 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole | CAS Registry Number: 366017-09-6
Synonyms: Mubritinib [USAN], Mubritinib (USAN/INN), TAK-165, CID6444692, D04025, 1H-1,2,3-triazole, 1-(4-(4-((2-((1E)-2-(4-(trifluoromethyl)phenyl)ethenyl)-4-oxazolyl)methoxy)phenyl)butyl)-

Molecular Formula: C25H23F3N4O2Molecular Weight: 468.470930 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 9

InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N

• Mycophenolic acid
IUPAC Name: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid | CAS Registry Number: 24280-93-1
Synonyms: mycophenolic acid, Melbex, Myfortic, Mycophenolsaeure, Mycophenoic acid, Lilly-68618, Myfortic (TN), Prestwick_817, Lilly 68618, Tocris-1505, 1jr1, Prestwick2_000556, Prestwick3_000556, Spectrum5_001654, CCRIS 5565, Mycophenolic Acid (MPA), Micofenolico acido [Spanish], UPCMLD-DP028, BSPBio_000631, BSPBio_002534

Molecular Formula: C17H20O6Molecular Weight: 320.337100 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: HPNSFSBZBAHARI-RUDMXATFSA-N

• Nilotinib
IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide | CAS Registry Number: 641571-10-0
Synonyms: AMN107, AMN 107, CHEBI:52172, AMN-107, TL8004531, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide, 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl)benzamide, 4-Methyl-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-N-[5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide, 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-N-[5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide, Benzamide, 4-methyl-N-((3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-, Benzamide, 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(3-pyridinyl)-2-pyrimidinyl)amino)-, benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, Benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]- (9CI), NIL

Molecular Formula: C28H22F3N7OMolecular Weight: 529.515790 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 10

InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N

• Oxaliplatin
IUPAC Name: (1R,2R)-cyclohexane-1,2-diamine; oxalate; platinum(2+) | CAS Registry Number: 61825-94-3
Synonyms: oxaliplatin, oxalate, Oxalatoplatin, Oxalatoplatinum, Eloxatin, Eloxatin (TN), platinum(+2) cation, Oxaliplatinum [Latin], Oxaloplatine [French], Oxaliplatino [Spanish], Oxaloplatino [Spanish], Oxaliplatin (JAN/USAN/INN), Oxaliplatin [USAN:INN:BAN], (1R,2R)-cyclohexane-1,2-diamine, DB00526, D01790

Molecular Formula: C8H14N2O4PtMolecular Weight: 397.285760 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: ZROHGHOFXNOHSO-BNTLRKBRSA-L

• Paclitaxel
Synonyms: paclitaxel, Yewtaxan, TAXOL, Plaxicel, Paxceed, Taxol A, Abraxane, Ebetaxel, Capxol, Paxene, Onxol, TaxAlbin, LipoPac, Genetaxyl, Nanotaxel, Paclical, Pacligel, Anzatax, Genaxol, Genexol

Molecular Formula: C47H51NO14Molecular Weight: 853.906140 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 14

InChIKey: RCINICONZNJXQF-MZXODVADSA-N


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