WHO基本药物配体 - 小分子和化合物库

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炔雌醇
- ≥98%
CAS号: 57-63-6 EC号: 200-342-2

分子式: C₂₀H₂₄O₂ 分子量: 296.4

IUPAC Name: (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O

InChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-N

InChI: 1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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伊马替尼
- ≥99%
CAS号: 152459-95-5

分子式: C₂₉H₃₁N₇O 分子量: 493.6

IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5

InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N

InChI: 1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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氟西汀
- ≥99%
CAS号: 54910-89-3

分子式: C₁₇H₁₈F₃NO 分子量: 309.33

IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F

InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N

InChI: 1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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伯氨喹
- ≥95%
CAS号: 90-34-6 Compound CID : 4908

分子式: C₁₅H₂₁N₃O 分子量: 259.4

IUPAC Name: 4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

SMILES: CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2

InChIKey: INDBQLZJXZLFIT-UHFFFAOYSA-N

InChI: 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
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氯丙嗪
- ≥95%
CAS号: 50-53-3

分子式: C₁₇H₁₉ClN₂S 分子量: 318.9

IUPAC Name: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine

SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N

InChI: 1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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Fluphenazine
- ≥98%
CAS号: 69-23-8

分子式: C₂₂H₂₆F₃N₃OS 分子量: 437.53

IUPAC Name: 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol

SMILES: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO

InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N

InChI: 1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
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咪康唑
- ≥98%
CAS号: 22916-47-8

分子式: C₁₈H₁₄Cl₄N₂O 分子量: 416.14

IUPAC Name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole

SMILES: C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl

InChIKey: BYBLEWFAAKGYCD-UHFFFAOYSA-N

InChI: 1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
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维拉帕米
- ≥98%
CAS号: 52-53-9 Compound CID : 2520

分子式: C₂₇H₃₈N₂O₄ 分子量: 454.6

IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile

SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC

InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N

InChI: 1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
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胺碘酮
- ≥98%
CAS号: 1951-25-3

分子式: C₂₅H₂₉I₂NO₃ 分子量: 645.32

IUPAC Name: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone

SMILES: CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I

InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N

InChI: 1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
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阿米替林
- ≥98%
CAS号: 50-48-6

分子式: C₂₀H₂₃N 分子量: 277.41

IUPAC Name: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine

SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31

InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N

InChI: 1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
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