WHO基本药物配体 - 小分子和化合物库

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氨氯地平
- ≥98%
CAS号 : 88150-42-9 Compound CID : 2162

分子式: C₂₀H₂₅ClN₂O₅ 分子量: 408.88

IUPAC Name: 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN

InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N

InChI: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
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尼罗替尼 (AMN-107)
- ≥99%
CAS号 : 641571-10-0 Compound CID : 644241

分子式: C₂₈H₂₂F₃N₇O 分子量: 529.53

IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5

InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N

InChI: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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呋塞米
- ≥98%
CAS号 : 54-31-9 Compound CID : 3440

分子式: C₁₂H₁₁ClN₂O₅S 分子量: 330.74

IUPAC Name: 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid

SMILES: C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl

InChIKey: ZZUFCTLCJUWOSV-UHFFFAOYSA-N

InChI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
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伊马替尼
- ≥99%
CAS号 : 152459-95-5 Compound CID : 5291

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: 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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乙酰唑胺
- ≥99%
CAS号 : 59-66-5 Compound CID : 1986

分子式: C₄H₆N₄O₃S₂ 分子量: 222.25

IUPAC Name: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

SMILES: CC(=O)NC1=NN=C(S1)S(=O)(=O)N

InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N

InChI: InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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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: 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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