Cancer Metabolism

Cas#: 196603-47-1        Compound CID:  21701577

Formula:  C₁₆H₁₃ClFN₃O₂.HCl        Molecular Weight: 370.21

IUPAC Name: N-(4-chloro-2-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride

SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OC.Cl

InChIKey: SCUXIROMWPQVJO-UHFFFAOYSA-N

InChI: InChI=1S/C16H13ClFN3O2.ClH/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-12-4-3-9(17)5-11(12)18;/h3-8H,1-2H3,(H,19,20,21);1H

Cas#: 403811-55-2        Compound CID:  1271002

Formula:  C₁₂H₁₁NOS₂        Molecular Weight: 249.35

IUPAC Name: (5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

SMILES: CCC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2

InChIKey: SVXDHPADAXBMFB-JXMROGBWSA-N

InChI: InChI=1S/C12H11NOS2/c1-2-8-3-5-9(6-4-8)7-10-11(14)13-12(15)16-10/h3-7H,2H2,1H3,(H,13,14,15)/b10-7+

Cas#: 6865-14-1        Compound CID:  363417

Formula:  C₂₃H₄₆NO₄·Cl        Molecular Weight: 436.07

IUPAC Name: (3-carboxy-2-hexadecanoyloxypropyl)-trimethylazanium;chloride

SMILES: CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]

InChIKey: GAMKNLFIHBMGQT-UHFFFAOYSA-N

InChI: InChI=1S/C23H45NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4;/h21H,5-20H2,1-4H3;1H

Cas#: 874450-44-9        Compound CID:  45484303

Formula:  C₂₀H₂₅N₃O₂        Molecular Weight: 339.44

IUPAC Name: 5-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)pentanamide

SMILES: C1COCCN1CCCCC(=O)NC2=CC=C(C=C2)C3=CN=CC=C3

InChIKey: XCHIZTUBUXZESJ-UHFFFAOYSA-N

InChI: InChI=1S/C20H25N3O2/c24-20(5-1-2-11-23-12-14-25-15-13-23)22-19-8-6-17(7-9-19)18-4-3-10-21-16-18/h3-4,6-10,16H,1-2,5,11-15H2,(H,22,24)

Cas#: 130-26-7        Compound CID:  2788

Formula:  C₉H₅ClINO        Molecular Weight: 305.5

IUPAC Name: 5-chloro-7-iodoquinolin-8-ol

SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1

InChIKey: QCDFBFJGMNKBDO-UHFFFAOYSA-N

InChI: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

Cas#: 2022-85-7        Compound CID:  3366

Formula:  C₄H₄FN₃O        Molecular Weight: 129.09

IUPAC Name: 6-amino-5-fluoro-1H-pyrimidin-2-one

SMILES: C1=NC(=O)NC(=C1F)N

InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N

InChI: InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)

Cas#: 51298-62-5        Compound CID:  135193

Formula:  C₇H₁₅N₅O₄·HCl        Molecular Weight: 269.69

IUPAC Name: methyl (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoate;hydrochloride

SMILES: COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N.Cl

InChIKey: QBNXAGZYLSRPJK-JEDNCBNOSA-N

InChI: InChI=1S/C7H15N5O4.ClH/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15;/h5H,2-4,8H2,1H3,(H3,9,10,11);1H/t5-;/m0./s1

Cas#: 97322-87-7        Compound CID:  5591

Formula:  C₂₄H₂₇NO₅S        Molecular Weight: 441.54

IUPAC Name: 5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

SMILES: CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C

InChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-N

InChI: InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)

Cas#: 844499-71-4        Compound CID:  54708532

Formula:  C₂₀H₁₂N₂O₃S        Molecular Weight: 360.39

IUPAC Name: 4-hydroxy-3-[4-(2-hydroxyphenyl)phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile

SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)C3=CSC4=C3C(=C(C(=O)N4)C#N)O)O

InChIKey: CTESJDQKVOEUOY-UHFFFAOYSA-N

InChI: InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)

Cas#: 148-24-3        Compound CID:  1923

Formula:  C₉H₇NO        Molecular Weight: 145.16

IUPAC Name: quinolin-8-ol

SMILES: C1=CC2=C(C(=C1)O)N=CC=C2

InChIKey: MCJGNVYPOGVAJF-UHFFFAOYSA-N

InChI: InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H

Cas#: 923564-51-6        Compound CID:  24978538

Formula:  C₄₇H₅₅ClF₃N₅O₆S₃        Molecular Weight: 974.61

IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

SMILES: CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NC(CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C

InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N

InChI: InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1

Cas#: 1257044-40-8        Compound CID:  49846579

Formula:  C₄₅H₅₀ClN₇O₇S        Molecular Weight: 868.44

IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

SMILES: CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C

InChIKey: LQBVNQSMGBZMKD-UHFFFAOYSA-N

InChI: InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)