Name: Alisporivir
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT212669303
Cas No:254435-95-5
常用名:Alisporivir
别名:阿拉泊韦, Debio-025, Debio025, DEB-025, DEB025
别名:阿拉泊韦, Debio-025, Debio025, DEB-025, DEB025
IUPAC:(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tris(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
IUPAC:(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tris(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
InChI key:OLROWHGDTNFZBH-XEMWPYQTSA-N

分子式:C63H113N11O12
分子量:1216.662
氢键供体数 (HBD):5
氢键受体数 (HBA):12
LogP:4.1971145
SMILES:[H][C@]1(C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@]([H])(CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O)C(C)C
SMILES:[H][C@]1(C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@]([H])(CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O)C(C)C

Alisporivir (Debio-025)是一种亲环蛋白A(cyclophilin A)抑制剂，能够破坏CypA与NS5A之间的相互作用，在体内和体外均具有抗丙型肝炎病毒（HCV）的活性，能够抑制MERS和SARS冠状病毒的复制，促进抗原特异性CD8(+)T细胞活化。

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