(2S,2’S)-N,N’-(1,2-ethynediyldi-4,1-phenylene)bis(1-((2R)-2-(dimethylamino)-3-phenylpropanoyl)-2-pyrrolidinecarboxamide) | 1219631-74-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2S,2’S)-N,N’-(1,2-ethynediyldi-4,1-phenylene)bis(1-((2R)-2-(dimethylamino)-3-phenylpropanoyl)-2-pyrrolidinecarboxamide)
• 英文别名: (2S)-1-[(2R)-2-(dimethylamino)-3-phenyl-propanoyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide；(2S)-1-[(2R)-2-(dimethylamino)-3-phenylpropanoyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
• CAS: 1219631-74-9
• 化学式: C₄₆H₅₂N₆O₄
• 分子量: 752.957
• InChiKey: MCGLJAASUBEJFL-ATUXXYJQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  56
• 可旋转键数：
  14
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  105
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide 在 甲酸 作用下， 以 二氯甲烷 为溶剂， 生成 (2S,2’S)-N,N’-(1,2-ethynediyldi-4,1-phenylene)bis(1-((2R)-2-(dimethylamino)-3-phenylpropanoyl)-2-pyrrolidinecarboxamide)
  参考文献：
  名称：

  HCV NS5A replication complex inhibitors. Part 5: Discovery of potent and pan-genotypic glycinamide cap derivatives

  摘要：

  The isoquinolinamide series of HCV NS5A inhibitors exemplified by compounds 2b and 2c provided the first dual genotype-1a/1b (GT-1a/1b) inhibitor class that demonstrated a significant improvement in potency toward GT-1a replicons compared to that of the initial program lead, stilbene 2a. Structure-activity relationship (SAR) studies that uncovered an alternate phenylglycine-based cap series that exhibit further improvements in virology profile, along with some insights into the pharmacophoric elements associated with the GT-1a potency, are described. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.040

文献信息

• Hepatitis C Virus Inhibitors
  申请人：Belema Makonen

  公开号：US20100080772A1

  公开（公告）日：2010-04-01

  The present disclosure relates to compounds, compositions and methods for the treatment of hepatitis C virus (HCV) infection. Also disclosed are pharmaceutical compositions containing such compounds and methods for using these compounds in the treatment of HCV infection.

  本公开涉及化合物、组合物和治疗丙型肝炎病毒（HCV）感染的方法。还公开了含有这些化合物的药物组合物以及使用这些化合物治疗HCV感染的方法。
• HEPATITIS C VIRUS INHIBITORS
  申请人：Bristol-Myers Squibb Company

  公开号：EP2328865B1

  公开（公告）日：2017-05-31
• US8383094B2
  申请人：——

  公开号：US8383094B2

  公开（公告）日：2013-02-26
• [EN] HEPATITIS C VIRUS INHIBITORS<br/>[FR] INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2010039793A1

  公开（公告）日：2010-04-08

  The present disclosure relates to compounds, compositions and methods for the treatment of hepatitis C virus (HCV) infection. Also disclosed are pharmaceutical compositions containing such compounds and methods for using these compounds in the treatment of HCV infection.