PARP
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AG14361CAS号 : 328543-09-5 Compound CID : 9840076分子式: C19H20N4O 分子量: 320.4IUPAC Name: 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-oneSMILES: CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=OInChIKey: SEKJSSBJKFLZIT-UHFFFAOYSA-NInChI: InChI=1S/C19H20N4O/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24/h3-9H,10-12H2,1-2H3,(H,20,24)
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AZD2461,PARP抑制剂CAS号 : 1174043-16-3 Compound CID : 44199317分子式: C22H22FN3O3 分子量: 395.43IUPAC Name: 4-[[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-oneSMILES: COC1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)FInChIKey: HYNBNUYQTQIHJK-UHFFFAOYSA-NInChI: InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)
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ASP3026,间变性间变性淋巴瘤激酶(ALK)抑制剂CAS号 : 1097917-15-1 Compound CID : 25134326分子式: C29H40N8O3S 分子量: 580.74IUPAC Name: 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamineSMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=N2)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OCInChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-NInChI: InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
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MK-4827( 尼拉帕尼)CAS号 : 1038915-60-4 Compound CID : 24958200分子式: C19H20N4O 分子量: 320.39IUPAC Name: 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamideSMILES: C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)NInChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-NInChI: InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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奥拉帕尼 (AZD2281, Ku-0059436)CAS号 : 763113-22-0 Compound CID : 23725625分子式: C24H23FN4O3 分子量: 434.46IUPAC Name: 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-oneSMILES: C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)FInChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-NInChI: InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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贝母素乙CAS号 : 18059-10-4 Compound CID : 167691分子式: C27H43NO3 分子量: 429.64IUPAC Name: (1R,2S,6S,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-oneSMILES: CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)OInChIKey: IQDIERHFZVCNRZ-YUYPDVIUSA-NInChI: InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1
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PJ34,PARPl/2 抑制剂CAS号 : 344458-19-1 Compound CID : 4858分子式: C17H17N3O2 分子量: 295.34IUPAC Name: 2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamideSMILES: CN(C)CC(=O)NC1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-NInChI: InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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PJ34 盐酸CAS号 : 344458-15-7 Compound CID : 16760621分子式: C17H17N3O2·HCl 分子量: 331.8IUPAC Name: 2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide;hydrochlorideSMILES: CN(C)CC(=O)NC1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32.ClInChIKey: RURAZZMDMNRXMI-UHFFFAOYSA-NInChI: InChI=1S/C17H17N3O2.ClH/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15;/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22);1H
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Rucaparib (AG-014699,PF-01367338),PARP抑制剂CAS号 : 459868-92-9 Compound CID : 9931953分子式: C19H18FN3O·H3PO4 分子量: 421.36IUPAC Name: 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acidSMILES: CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2.OP(=O)(O)OInChIKey: FCCGJTKEKXUBFZ-UHFFFAOYSA-NInChI: InChI=1S/C19H18FN3O.H3O4P/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-5(2,3)4/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);(H3,1,2,3,4)
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普罗地芬 盐酸盐分子式: C23H31NO2 · HCl 分子量: 389.96IUPAC Name: 2-(diethylamino)ethyl 2,2-diphenylpentanoate;hydrochlorideSMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC.ClInChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-NInChI: InChI=1S/C23H31NO2.ClH/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3;/h7-16H,4-6,17-19H2,1-3H3;1H