小分子和化合物库
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GNF-7,Ras信号抑制剂CAS号 : 839706-07-9 Compound CID : 11478363分子式: C28H24F3N7O2 分子量: 547.542IUPAC Name: N-[4-methyl-3-[1-methyl-7-[(6-methylpyridin-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamideSMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3=O)C)NC5=CN=C(C=C5)CInChIKey: SZNYUUZOQHNEKB-UHFFFAOYSA-NInChI: InChI=1S/C28H24F3N7O2/c1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
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TC AC 28,BET溴结构域配体CAS号 : 1809296-92-1 Compound CID : 118121364分子式: C23H21N5O3 分子量: 415.44IUPAC Name: methyl 2-[6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetateSMILES: CC1=NN=C2N1C3=C(C=C(C=C3)OC)C(=NC2CC(=O)OC)C4=C5C=CNC5=CC=C4InChIKey: RARZHTSXOQRRPR-UHFFFAOYSA-NInChI: InChI=1S/C23H21N5O3/c1-13-26-27-23-19(12-21(29)31-3)25-22(16-5-4-6-18-15(16)9-10-24-18)17-11-14(30-2)7-8-20(17)28(13)23/h4-11,19,24H,12H2,1-3H3
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(+)-JQ1CAS号 : 1268524-70-4(DMSO)分子式: C23H25ClN4O2S 分子量: 456.99SMILES: CC1=C(C)C2=C(S1)[N]3C(=NN=C3C(CC(=O)OC(C)(C)C)N=C2C4=CC=C(Cl)C=C4)C
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ABBV-744CAS号 : 2138861-99-9(DMSO)分子式: C28H30FN3O4 分子量: 491.55SMILES: CCNC(=O)C1=CC2=C([NH]1)C(=O)N(C)C=C2C3=C(OC4=C(C)C=C(F)C=C4C)C=CC(=C3)C(C)(C)O
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Bosutinib (SKI-606)CAS号 : 380843-75-4(DMSO)分子式: C26H29Cl2N5O3 分子量: 530.45SMILES: COC1=C(Cl)C=C(Cl)C(=C1)NC2=C(C=NC3=CC(=C(OC)C=C23)OCCCN4CCN(C)CC4)C#N
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Dasatinib (BMS-354825)CAS号 : 302962-49-8(DMSO)分子式: C22H26ClN7O2S 分子量: 488.01SMILES: CC1=NC(=CC(=N1)N2CCN(CCO)CC2)NC3=NC=C(S3)C(=O)NC4=C(Cl)C=CC=C4C
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I-BET151 (GSK1210151A)CAS号 : 1300031-49-5(DMSO)分子式: C23H21N5O3 分子量: 415.44SMILES: COC1=C(C=C2N=CC3=C(N(C(C)C4=CC=CC=N4)C(=O)N3)C2=C1)C5=C(C)ON=C5C
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Molibresib (I-BET-762)CAS号 : 1260907-17-2(DMSO)分子式: C22H22ClN5O2 分子量: 423.9SMILES: CCNC(=O)CC1N=C(C2=CC=C(Cl)C=C2)C3=CC(=CC=C3[N]4C(=NN=C14)C)OC
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阿卡拉布替尼(ACP-196)CAS号 : 1420477-60-6(DMSO)分子式: C26H23N7O2 分子量: 465.51SMILES: CC#CC(=O)N1CCCC1C2=NC(=C3[N]2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5
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阿帕他隆CAS号 : 1044870-39-4(DMSO)分子式: C20H22N2O5 分子量: 370.4SMILES: COC1=CC(=C2C(=O)NC(=NC2=C1)C3=CC(=C(OCCO)C(=C3)C)C)OC
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GSK1324726A (I-BET726)CAS号 : 1300031-52-0 Compound CID : 52912222分子式: C25H23ClN2O3 分子量: 434.91IUPAC Name: 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acidSMILES: CC1CC(C2=C(N1C(=O)C)C=CC(=C2)C3=CC=C(C=C3)C(=O)O)NC4=CC=C(C=C4)ClInChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-NInChI: InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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BMS-935177CAS号 : 1231889-53-4 Compound CID : 70647728分子式: C31H26N4O3 分子量: 502.56IUPAC Name: 7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamideSMILES: CC1=C(C=CC=C1N2C=NC3=CC=CC=C3C2=O)C4=C5C6=C(C=C(C=C6)C(C)(C)O)NC5=C(C=C4)C(=O)NInChIKey: TVJRDCQUZMGBAB-UHFFFAOYSA-NInChI: InChI=1S/C31H26N4O3/c1-17-19(8-6-10-26(17)35-16-33-24-9-5-4-7-22(24)30(35)37)20-13-14-23(29(32)36)28-27(20)21-12-11-18(31(2,3)38)15-25(21)34-28/h4-16,34,38H,1-3H3,(H2,32,36)
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