小分子和化合物库
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BGT226 (NVP-BGT226) maleateCAS号: 1245537-68-1分子式: C28H25F3N6O2.C4H4O4 分子量: 650.6IUPAC Name: (Z)-but-2-enedioic acid;8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-oneSMILES: CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC(=C(C=C4)N5CCNCC5)C(F)(F)F)C6=CN=C(C=C6)OC.C(=CC(=O)O)C(=O)OInChIKey: YUXMAKUNSXIEKN-BTJKTKAUSA-NInChI: See more
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去甲他达拉非CAS号: 171596-36-4分子式: C21H17N3O4 分子量: 375.38IUPAC Name: (2R,8R)-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dioneSMILES: C1C2C(=O)NCC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6InChIKey: XHDLVMPUSXRZOS-FOIQADDNSA-NInChI: 1S/C21H17N3O4/c25-18-9-22-21(26)15-8-13-12-3-1-2-4-14(12)23-19(13)20(24(15)18)11-5-6-16-17(7-11)28-10-27-16/h1-7,15,20,23H,8-10H2,(H,22,26)/t15-,20-/m1/s1
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水仙环素CAS号: 29477-83-6分子式: C14H13NO7 分子量: 307.26IUPAC Name: (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-oneSMILES: C1OC2=C(O1)C(=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O)OInChIKey: LZAZURSABQIKGB-AEKGRLRDSA-NInChI: 1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1
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NVP-LCQ195,CDK杂环类抑制剂CAS号: 902156-99-4分子式: C17H19Cl2N5O4S 分子量: 460.33IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamideSMILES: CS(=O)(=O)N1CCC(CC1)NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)ClInChIKey: CCUXEBOOTMDSAM-UHFFFAOYSA-NInChI: 1S/C17H19Cl2N5O4S/c1-29(27,28)24-7-5-10(6-8-24)21-17(26)15-13(9-20-23-15)22-16(25)14-11(18)3-2-4-12(14)19/h2-4,9-10H,5-8H2,1H3,(H,20,23)(H,21,26)(H,22,25)
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Nutlin-3bCAS号: 675576-97-3分子式: C30H30Cl2N4O4 分子量: 581.49IUPAC Name: 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-oneSMILES: CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)ClInChIKey: BDUHCSBCVGXTJM-IZLXSDGUSA-NInChI: See more
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NVP-BVU972,Met (c-Met)抑制剂CAS号: 1185763-69-2分子式: C20H16N6 分子量: 340.38IUPAC Name: 6-[[6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinolineSMILES: CN1C=C(C=N1)C2=NN3C(=NC=C3CC4=CC5=C(C=C4)N=CC=C5)C=C2InChIKey: RNCNPRCUHHDYPC-UHFFFAOYSA-NInChI: 1S/C20H16N6/c1-25-13-16(11-23-25)19-6-7-20-22-12-17(26(20)24-19)10-14-4-5-18-15(9-14)3-2-8-21-18/h2-9,11-13H,10H2,1H3
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NSC 23766,Rac-1抑制剂CAS号: 1177865-17-6 Compound CID : 16759159分子式: C24H35N7·3HCl 分子量: 530.96IUPAC Name: 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;trihydrochlorideSMILES: CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C.Cl.Cl.ClInChIKey: CPUHORIUXPQCHW-UHFFFAOYSA-NInChI: 1S/C24H35N7.3ClH/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22;;;/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30);3*1H
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炔诺酮分子式: C20H26O2 分子量: 298.42IUPAC Name: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-oneSMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-NInChI: 1S/C20H26O2/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/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
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盐酸尼卡地平CAS号: 54527-84-3 EC号: 259-198-4分子式: C26H29N3O6·HCl 分子量: 515.99IUPAC Name: 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochlorideSMILES: CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC.ClInChIKey: AIKVCUNQWYTVTO-UHFFFAOYSA-NInChI: 1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H
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Nutlin-3,MDM2拮抗剂CAS号: 548472-68-0分子式: C30H30Cl2N4O4 分子量: 581.49IUPAC Name: 4-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-oneSMILES: CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)ClInChIKey: BDUHCSBCVGXTJM-UHFFFAOYSA-NInChI: 1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)
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NSC 207895,MDMX抑制剂CAS号: 58131-57-0分子式: C11H13N5O4 分子量: 279.25IUPAC Name: 4-(4-methylpiperazin-1-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-iumSMILES: CN1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]InChIKey: MWFZDJLPWDCQIL-UHFFFAOYSA-NInChI: 1S/C11H13N5O4/c1-13-4-6-14(7-5-13)9-3-2-8(15(17)18)10-11(9)16(19)20-12-10/h2-3H,4-7H2,1H3
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NU6027,ATR/CDK抑制剂CAS号: 220036-08-8分子式: C11H17N5O2 分子量: 251.28IUPAC Name: 6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamineSMILES: C1CCC(CC1)COC2=NC(=NC(=C2N=O)N)NInChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-NInChI: 1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
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