小分子和化合物库
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PF-03814735,Aurora激酶A和B抑制剂CAS号 : 942487-16-3 Compound CID : 51346455分子式: C23H25F3N6O2 分子量: 474.48IUPAC Name: N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamideSMILES: CC(=O)NCC(=O)N1C2CCC1C3=C2C=CC(=C3)NC4=NC=C(C(=N4)NC5CCC5)C(F)(F)FInChIKey: RYYNGWLOYLRZLK-RBUKOAKNSA-NInChI: InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1
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XL228CAS号 : 898280-07-4 Compound CID : 59757974分子式: C22H31N9O 分子量: 437.54IUPAC Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamineSMILES: CC(C)C1=NOC(=C1)CNC2=NC(=CC(=N2)N3CCN(CC3)C)NC4=NNC(=C4)C5CC5InChIKey: ALKJNCZNEOTEMP-UHFFFAOYSA-NInChI: InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28)
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卡维地洛CAS号 : 72956-09-3 Compound CID : 2585分子式: C24H26N2O4 分子量: 406.47IUPAC Name: 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-olSMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)OInChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-NInChI: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
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CYC116,Aurora A/B抑制剂CAS号 : 693228-63-6 Compound CID : 6420138分子式: C18H20N6OS 分子量: 368.46IUPAC Name: 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amineSMILES: CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCOCC4InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-NInChI: InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
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A 61603 氢溴酸盐CAS号 : 107756-30-9 Compound CID : 9865178分子式: C14H20BrN3O3S 分子量: 389.31IUPAC Name: N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrobromideSMILES: CS(=O)(=O)NC1=C(C=CC2=C1CCCC2C3=NCCN3)O.BrInChIKey: LRFLWCZMTGTUEP-UHFFFAOYSA-NInChI: InChI=1S/C14H19N3O3S.BrH/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18;/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16);1H
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RX 821002 盐酸盐CAS号 : 109544-45-8 Compound CID : 11957683分子式: C12H15ClN2O3 分子量: 270.72IUPAC Name: 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole;hydrochlorideSMILES: COC1(COC2=CC=CC=C2O1)C3=NCCN3.ClInChIKey: IMPOOMVZVWKSAP-UHFFFAOYSA-NInChI: InChI=1S/C12H14N2O3.ClH/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12;/h2-5H,6-8H2,1H3,(H,13,14);1H
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N-去甲基洛哌丁胺CAS号 : 66164-07-6 Compound CID : 9805944分子式: C28H31ClN2O2 分子量: 463.01IUPAC Name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2,2-diphenylbutanamideSMILES: CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4InChIKey: ZMOPTLXEYOVARP-UHFFFAOYSA-NInChI: InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)
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鲁拉西酮CAS号 : 367514-87-2 Compound CID : 213046分子式: C28H36N4O2S 分子量: 492.68IUPAC Name: (1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dioneSMILES: C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=OInChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-NInChI: InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1
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AMG-900CAS号 : 945595-80-2(DMSO)分子式: C28H21N7OS 分子量: 503.58SMILES: CC1=CSC(=C1)C2=NN=C(NC3=CC=C(OC4=C(C=CC=N4)C5=NC(=NC=C5)N)C=C3)C6=C2C=CC=C6
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AT9283CAS号 : 896466-04-9(DMSO)分子式: C19H23N7O2 分子量: 381.43SMILES: O=C(NC1CC1)NC2=C[NH]N=C2C3=NC4=CC(=CC=C4[NH]3)CN5CCOCC5
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Alisertib (MLN8237)CAS号 : 1028486-01-2(DMSO)分子式: C27H20ClFN4O4 分子量: 518.92SMILES: COC1=C(C(=CC=C1)F)C2=NCC3=C(N=C(NC4=CC(=C(C=C4)C(O)=O)OC)N=C3)C5=C2C=C(Cl)C=C5
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