(S,S)-2-(5-(7-(2-(1-tert-butoxycarbonylpyrrolidin-2-yl)-3H-imidazol-4-yl)-5,5-dioxo-5H-5λ(6)-dibenzothiophen-3-yl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid tert-butyl ester | 1256385-45-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: (S,S)-2-(5-(7-(2-(1-tert-butoxycarbonylpyrrolidin-2-yl)-3H-imidazol-4-yl)-5,5-dioxo-5H-5λ(6)-dibenzothiophen-3-yl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid tert-butyl ester
• 英文别名: tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• CAS: 1256385-45-1
• 化学式: C₃₆H₄₂N₆O₆S
• 分子量: 686.832
• InChiKey: UYTPKNUUHHYPCG-NSOVKSMOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  49
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  159
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (S,S)-2-(5-(7-(2-(1-tert-butoxycarbonylpyrrolidin-2-yl)-3H-imidazol-4-yl)-5,5-dioxo-5H-5λ(6)-dibenzothiophen-3-yl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid tert-butyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 3,7-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophene 5,5-dioxide
  参考文献：
  名称：

  Potent bisimidazole-based HCV NS5A inhibitors bearing annulated tricyclic motifs

  摘要：

  This Letter describes the synthesis and biological evaluation of a number of functionalized bisimidazoles bearing annulated tricyclic motifs as potent inhibitors of HCV NS5A protein. Compound 4h, which contains a substituted tricyclic 6-6-6 xanthene, demonstrated broad genotypic spectrum, compelling potency, and good oral bioavailability with dose-dependent drug exposure level in multiple animal species. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.10.056
• 作为产物：
  描述：

  1,1'-di-tert-butyl O'2,O2-((5,5-dioxidodibenzo[b,d]thiophene-3,7-diyl)bis(2-oxoethane-2,1-diyl)) (2S,2'S)-bis(pyrrolidine-1,2-dicarboxylate) 在 ammonium acetate 作用下， 以 xylene 为溶剂， 反应 3.5h， 生成 (S,S)-2-(5-(7-(2-(1-tert-butoxycarbonylpyrrolidin-2-yl)-3H-imidazol-4-yl)-5,5-dioxo-5H-5λ(6)-dibenzothiophen-3-yl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  [EN] ANTIVIRAL COMPOUNDS
  [FR] COMPOSÉS ANTIVIRAUX

  摘要：

  这项发明涉及抗病毒化合物，含有这种化合物的组合物，包括给予这种化合物的治疗方法，以及用于制备这种化合物的过程和中间体。

  公开号：

  WO2010132601A1

文献信息

• [EN] ANTIVIRAL COMPOUNDS<br/>[FR] COMPOSÉS ANTIVIRAUX
  申请人：GILEAD SCIENCES INC

  公开号：WO2010132601A1

  公开（公告）日：2010-11-18

  The invention is related to anti-viral compounds, compositions containing such compounds, and therapeutic methods that include the administration of such compounds, as well as to processes and intermediates useful for preparing such compounds.

  这项发明涉及抗病毒化合物，含有这种化合物的组合物，包括给予这种化合物的治疗方法，以及用于制备这种化合物的过程和中间体。
• ANTIVIRAL COMPOUNDS
  申请人：Gilead Pharmasset LLC

  公开号：US20170029408A1

  公开（公告）日：2017-02-02

  The invention is related to anti-viral compounds, compositions containing such compounds, and therapeutic methods that include the administration of such compounds, as well as to processes and intermediates useful for preparing such compounds.
• Potent bisimidazole-based HCV NS5A inhibitors bearing annulated tricyclic motifs
  作者：Min Zhong、Eric Peng、Ningwu Huang、Qi Huang、Anja Huq、Meiyen Lau、Richard Colonno、Leping Li

  DOI：10.1016/j.bmcl.2014.10.056

  日期：2014.12

  This Letter describes the synthesis and biological evaluation of a number of functionalized bisimidazoles bearing annulated tricyclic motifs as potent inhibitors of HCV NS5A protein. Compound 4h, which contains a substituted tricyclic 6-6-6 xanthene, demonstrated broad genotypic spectrum, compelling potency, and good oral bioavailability with dose-dependent drug exposure level in multiple animal species. (C) 2014 Elsevier Ltd. All rights reserved.