Dimethyl ((2S,2’S)-((2S,2’S)-2,2’-(5,5’-((S)-6-Phenyl-6H-Benzo[5,6][1,3]Oxazino[3,4-A]Indole-3,10-Diyl)Bis(1H-Imidazole-5,2-Diyl))Bis(Pyrrolidine-2,1-Diyl))Bis(3-Methyl-1-Oxobutane-2,1-Diyl))Dicarbamate 二甲基((2S,2’S)-((2S,2’S)-2,2’-(5,5’-((S)-6-苯基-6H-苯并[5,6][1,3]恶嗪[3,4-a]吲哚-3,10-二基)双(1H-咪唑-5,2-二基))双(吡咯烷-2,1-二基))双(3-甲基-1-氧代丁-2,1-二基))二氨基甲酸酯
CAS 1370468-36-2 MFCD470468362
化学结构图
SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C
化学属性
| Mol. Weight | 882.02 |
|---|---|
| Appearance | solid powder |
| Solubility | Soluble in DMSO, not in water |
别名和识别编码
| Chemical Name Translation | 二甲基((2S,2’S)-((2S,2’S)-2,2’-(5,5’-((S)-6-苯基-6H-苯并[5,6][1,3]恶嗪[3,4-a]吲哚-3,10-二基)双(1H-咪唑-5,2-二基))双(吡咯烷-2,1-二基))双(3-甲基-1-氧代丁-2,1-二基))二氨基甲酸酯 |
|---|---|
| Chemical Name | Dimethyl ((2S,2’S)-((2S,2’S)-2,2’-(5,5’-((S)-6-Phenyl-6H-Benzo[5,6][1,3]Oxazino[3,4-A]Indole-3,10-Diyl)Bis(1H-Imidazole-5,2-Diyl))Bis(Pyrrolidine-2,1-Diyl))Bis(3-Methyl-1-Oxobutane-2,1-Diyl))Dicarbamate |
| Formula | C49H55N9O7 |
| Synonym | MK8742; MK-8742; MK 8742; Elbasvir; Zepatier. |
| IUPAC Name | Methyl ((1S)-1-(((2S)-2-(4-((6S)-10-(2-((2S)-1-((2S)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)pyrrolidin-2-yl)-1H-imidazol-4-yl)-6-phenyl-6H-indolo(1,2-c)(1,3)benzoxazin-3-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)carbonyl)-2-methylpropyl)carbamate |
| InChIKey | BVAZQCUMNICBAQ-PZHYSIFUSA-N |
| InChI | InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1 |
| Canonical SMILES | O=C(OC)N[C@H](C(N1[C@H](C2=NC(C3=CC=C4C(N5[C@H](C6=CC=CC=C6)OC4=C3)=CC7=C5C=CC(C8=CNC([C@H]9N(C([C@@H](NC(OC)=O)C(C)C)=O)CCC9)=N8)=C7)=CN2)CCC1)=O)C(C)C |
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产品应用
- Elbasvir, also known as MK-8742, is a HCV NS5A inhibitor, which is currently in phase 2b clinical trials as part of an all-oral, interferon-free regimen for the treatment of HCV infection. The NS5A protein plays a critical role in the replication of HCV and has been the focus of numerous research efforts over the past few years. NS5A inhibitors have shown impressive in vitro potency profiles in HCV replicon assays, making them attractive components for inclusion in all oral combination regimens.
