小分子和化合物库
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Epacadostat (INCB024360)CAS号 : 1204669-58-8(DMSO)分子式: C11H13BrFN7O4S 分子量: 438.23SMILES: N[S](=O)(=O)NCCNC1=NON=C1C(NO)=NC2=CC(=C(F)C=C2)Br
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Linrodostat (BMS-986205)CAS号 : 1923833-60-6(DMSO)分子式: C24H24ClFN2O 分子量: 410.91SMILES: CC(C1CCC(CC1)C2=CC=NC3=C2C=C(F)C=C3)C(=O)NC4=CC=C(Cl)C=C4
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Necrostatin-1CAS号 : 4311-88-0(DMSO)分子式: C13H13N3OS 分子量: 259.33SMILES: CN1C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=S
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吲哚并[21-b]喹唑啉-612-二酮CAS号 : 13220-57-0 Compound CID : 73549分子式: C15H8N2O2 分子量: 248.24IUPAC Name: indolo[2,1-b]quinazoline-6,12-dioneSMILES: C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2InChIKey: VQQVWGVXDIPORV-UHFFFAOYSA-NInChI: InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
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1-甲基-L-色氨酸CAS号 : 21339-55-9分子式: C12H14N2O2 分子量: 218.25IUPAC Name: (2S)-2-amino-3-(1-methylindol-3-yl)propanoic acidSMILES: CN1C=C(C2=CC=CC=C21)CC(C(=O)O)NInChIKey: ZADWXFSZEAPBJS-JTQLQIEISA-NInChI: InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
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Necrostatin-1,特异性坏死病抑制剂分子式: C13H13N3OS 分子量: 259.33IUPAC Name: 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-oneSMILES: CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32InChIKey: TXUWMXQFNYDOEZ-UHFFFAOYSA-NInChI: InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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919,小分子IDO途径抑制剂CAS号 : 1402836-58-1 Compound CID : 66558287分子式: C18H22N2O 分子量: 282.38IUPAC Name: 1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanolSMILES: C1CCC(CC1)C(CC2C3=CC=CC=C3C4=CN=CN24)OInChIKey: YTRRAUACYORZLX-UHFFFAOYSA-NInChI: InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2
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PF-06840003,IDO-1 抑制剂CAS号 : 198474-05-4 Compound CID : 23063810分子式: C12H9FN2O2 分子量: 232.21IUPAC Name: 3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dioneSMILES: C1C(C(=O)NC1=O)C2=CNC3=C2C=C(C=C3)FInChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-NInChI: InChI=1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)
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吲哚并[2,1-b]喹唑啉-6,12-二酮CAS号 : 13220-57-0 Compound CID : 73549分子式: C15H8N2O2 分子量: 248.24IUPAC Name: indolo[2,1-b]quinazoline-6,12-dioneSMILES: C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2InChIKey: VQQVWGVXDIPORV-UHFFFAOYSA-NInChI: InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
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Epacadostat (INCB024360)CAS号 : 1204669-58-8 Compound CID : 135564890分子式: C11H13BrFN7O4S 分子量: 438.23IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamideSMILES: C1=CC(=C(C=C1N=C(C2=NON=C2NCCNS(=O)(=O)N)NO)Br)FInChIKey: FBKMWOJEPMPVTQ-UHFFFAOYSA-NInChI: InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
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