| 1375881-22-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1375881-22-3
• 化学式: C₃₆H₄₅N₇O₆S
• 分子量: 703.863
• InChiKey: AVINYKBDYZPOOE-KYJUHHDHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.41
• 重原子数：
  50.0
• 可旋转键数：
  7.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  162.61
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 、 水 作用下， 以 甲醇 为溶剂， 反应 4.0h， 生成 4-(2-((S)-pyrrolidin-2-yl)-1H-imidazol-5-yl)-N-(4-(2-((S)-pyrrolidin-2-yl)-1H-imidazol-5-yl)phenyl)benzenesulfonamide
  参考文献：
  名称：

  Synthesis and biological evaluation of new potent and selective HCV NS5A inhibitors

  摘要：

  NS5A inhibitors are a new class of direct-acting antiviral agents which display very potent anti-HCV activity in vitro and in humans. Rationally designed modifications to the central biphenyl linkage of a known NS5A series led to selection of several compounds that were synthesized and evaluated in a HCV genotype 1b replicon. The straight triphenyl linked compound 11a showed similar anti-HCV activity to the clinical compound BMS-790052 and a superior cytotoxicity profile in three different cell lines, with an EC50 value of 26 pM and a therapeutic index of over four million in an HCV replicon assay. This triphenyl analog warrants further preclinical evaluation as an anti-HCV agent. (C) 2012 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2012.03.089
• 作为产物：
  描述：

  在 ammonium acetate 作用下， 以 甲苯 为溶剂， 反应 14.0h， 生成
  参考文献：
  名称：

  Synthesis and biological evaluation of new potent and selective HCV NS5A inhibitors

  摘要：

  NS5A inhibitors are a new class of direct-acting antiviral agents which display very potent anti-HCV activity in vitro and in humans. Rationally designed modifications to the central biphenyl linkage of a known NS5A series led to selection of several compounds that were synthesized and evaluated in a HCV genotype 1b replicon. The straight triphenyl linked compound 11a showed similar anti-HCV activity to the clinical compound BMS-790052 and a superior cytotoxicity profile in three different cell lines, with an EC50 value of 26 pM and a therapeutic index of over four million in an HCV replicon assay. This triphenyl analog warrants further preclinical evaluation as an anti-HCV agent. (C) 2012 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2012.03.089