(2R,4S,7S)-20-chloro-7-cyclopentyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-25-methoxy-12,12-dimethyl-6,9-dioxo-3,4,6,7,8,9,12,13,14,15-decahydro-2H,11H-16,18-etheno-2,5-methano[1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoline-4-carboxamide | 1103534-90-2

• 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: (2R,4S,7S)-20-chloro-7-cyclopentyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-25-methoxy-12,12-dimethyl-6,9-dioxo-3,4,6,7,8,9,12,13,14,15-decahydro-2H,11H-16,18-etheno-2,5-methano[1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoline-4-carboxamide
• 英文别名: (3R,5S,8S)-23-chloro-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),17(29),18,20(28),21(26),22,24-heptaene-5-carboxamide
• CAS: 1103534-90-2
• 化学式: C₄₃H₅₂ClN₅O₉S
• 分子量: 850.433
• InChiKey: SRXFUFANDRUXRK-CUIYCDBZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  59
• 可旋转键数：
  8
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  191
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  在 HATU 、 水 、 N,N-二异丙基乙胺 、 lithium hydroxide 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.08h， 生成 (2R,4S,7S)-20-chloro-7-cyclopentyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-25-methoxy-12,12-dimethyl-6,9-dioxo-3,4,6,7,8,9,12,13,14,15-decahydro-2H,11H-16,18-etheno-2,5-methano[1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoline-4-carboxamide
  参考文献：
  名称：

  Development of potent macrocyclic inhibitors of genotype 3a HCV NS3/4A protease

  摘要：

  A series of macrocyclic compounds containing 2-substituted-quinoline moieties have been discovered and shown to exhibit excellent HCV NS3/4a genotype 3a and genotype 1b R155K mutant activity while maintaining the high rat liver exposure. Cyclization of the 2-substituted quinoline substituent led to a series of tricyclic P2 compounds which also display superb gt3a potency. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.106

文献信息

• MACROCYCLIC COMPOUNDS AS ANTIVIRAL AGENTS
  申请人：Istituto di Ricerche di Biologia Molecolare P. Angeletti S.R.L.

  公开号：EP2178902B1

  公开（公告）日：2012-11-28