(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-12-[(2R)-5-hydroxy-5-methylhexan-2-yl]-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,15,16,22,25,28,31,32,33-undecamethyl-6,27,30-tris(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone

• 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: (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-12-[(2R)-5-hydroxy-5-methylhexan-2-yl]-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,15,16,22,25,28,31,32,33-undecamethyl-6,27,30-tris(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone
• 化学式: C₆₇H₁₂₃N₁₁O₁₂
• 分子量: 1274.8
• InChiKey: WIDMYIKXJBMBKZ-RMPFTXEQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.7
• 重原子数：
  90
• 可旋转键数：
  17
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  282
• 氢给体数：
  6
• 氢受体数：
  13

文献信息

• CYCLIC PEPTIDES AND USE AS MEDICINES
  申请人：Fu Jiping

  公开号：US20140134132A1

  公开（公告）日：2014-05-15

  The present invention provides a compound of formula I; or a pharmaceutically acceptable salt thereof, wherein the variables R 1 , R 2 , R 3 , R 4 , R 5 , and A-B are defined herein, which are non-immunosuppresive, cyclophilin-binding, mPTP blockers and are therefore useful for the prevention or treatment of diseases or disorders such as HCV infection, stroke, multiple sclerosis, HBV infection, HPV infection, asthma, cancer, muscular dystrophy, sepsis, ischemia/reperfusion injury, and heart failure.

  本发明提供了一种化合物I的公式；或其药学上可接受的盐，其中变量R1、R2、R3、R4、R5和A-B在此处定义，这些化合物是非免疫抑制剂、环肽酶结合剂、mPTP阻滞剂，因此可用于预防或治疗HCV感染、中风、多发性硬化、HBV感染、HPV感染、哮喘、癌症、肌萎缩症、败血症、缺血/再灌注损伤和心力衰竭等疾病或紊乱。