小分子和化合物库
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AR-42,HDAC抑制剂CAS号 : 935881-37-1 Compound CID : 6918848分子式: C18H20N2O3 分子量: 312.36IUPAC Name: N-hydroxy-4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzamideSMILES: CC(C)C(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)C(=O)NOInChIKey: LAMIXXKAWNLXOC-INIZCTEOSA-NInChI: InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1
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PCI-34051,HDAC8抑制剂CAS号 : 950762-95-5 Compound CID : 24753719分子式: C17H16N2O3 分子量: 296.32IUPAC Name: N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carboxamideSMILES: COC1=CC=C(C=C1)CN2C=CC3=C2C=C(C=C3)C(=O)NOInChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-NInChI: InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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TC-SP 14,S1P1受体激动剂CAS号 : 1257093-40-5 Compound CID : 51346934分子式: C25H20F2N2O2S 分子量: 450.5IUPAC Name: 1-[[3-fluoro-4-[5-[(2-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acidSMILES: C1C(CN1CC2=CC(=C(C=C2)C3=NC4=C(S3)C=CC(=C4)CC5=CC=CC=C5F)F)C(=O)OInChIKey: GVXGVDIXINMAAL-UHFFFAOYSA-NInChI: InChI=1S/C25H20F2N2O2S/c26-20-4-2-1-3-17(20)9-15-6-8-23-22(11-15)28-24(32-23)19-7-5-16(10-21(19)27)12-29-13-18(14-29)25(30)31/h1-8,10-11,18H,9,12-14H2,(H,30,31)
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TC-G 1006,鞘氨醇-1-磷酸受体1(S1P1)激动剂CAS号 : 1324003-64-6 Compound CID : 54764919分子式: C21H16F3N3O3 分子量: 415.37IUPAC Name: 4-methoxy-N-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamideSMILES: COC1=C(C=NC=C1)C(=O)NC(=O)NC2=CC(=C(C=C2)C3=CC=CC=C3)C(F)(F)FInChIKey: MLDQTQOMWDNTNN-UHFFFAOYSA-NInChI: InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
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CS 2100,S1P1激动剂CAS号 : 913827-99-3 Compound CID : 11977938分子式: C25H23N3O4S 分子量: 461.53IUPAC Name: 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acidSMILES: CCC1=C(SC(=C1)CN2CC(C2)C(=O)O)C3=NOC(=N3)C4=CC=C(C=C4)OC5=CC=CC=C5InChIKey: DWVJASHDNJMDNH-UHFFFAOYSA-NInChI: InChI=1S/C25H23N3O4S/c1-2-16-12-21(15-28-13-18(14-28)25(29)30)33-22(16)23-26-24(32-27-23)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-12,18H,2,13-15H2,1H3,(H,29,30)
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BRD 73954,双组蛋白脱乙酰基酶(HDAC)6/8抑制剂CAS号 : 1440209-96-0 Compound CID : 71680913分子式: C16H16N2O3 分子量: 284.31IUPAC Name: 3-N-hydroxy-1-N-(2-phenylethyl)benzene-1,3-dicarboxamideSMILES: C1=CC=C(C=C1)CCNC(=O)C2=CC(=CC=C2)C(=O)NOInChIKey: FIHKWEQJEDRIFS-UHFFFAOYSA-NInChI: InChI=1S/C16H16N2O3/c19-15(17-10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)16(20)18-21/h1-8,11,21H,9-10H2,(H,17,19)(H,18,20)
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2-(二苯基氨基)-N-[7-(羟基氨基)-7-氧代庚基]-5-嘧啶甲酰胺CAS号 : 1316214-52-4(DMSO)分子式: C24H27N5O3 分子量: 433.5SMILES: ONC(=O)CCCCCCNC(=O)C1=CN=C(N=C1)N(C2=CC=CC=C2)C3=CC=CC=C3
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AR-42CAS号 : 935881-37-1(DMSO)分子式: C18H20N2O3 分子量: 312.36SMILES: CC(C)C(C(=O)NC1=CC=C(C=C1)C(=O)NO)C2=CC=CC=C2
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Belinostat (PXD101)CAS号 : 414864-00-9(DMSO)分子式: C15H14N2O4S 分子量: 318.35SMILES: ONC(=O)/C=C/C1=CC(=CC=C1)[S](=O)(=O)NC2=CC=CC=C2
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Bortezomib (PS-341)CAS号 : 179324-69-7(DMSO)分子式: C19H25BN4O4 分子量: 384.24SMILES: CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)B(O)O
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CUDC-101CAS号 : 1012054-59-9(DMSO)分子式: C24H26N4O4 分子量: 434.49SMILES: COC1=CC2=C(C=C1OCCCCCCC(=O)NO)C(=NC=N2)NC3=CC(=CC=C3)C#C
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