tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate | 850876-26-5

• 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: tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• CAS: 850876-26-5
• 化学式: C₂₆H₄₀N₄O₈S
• 分子量: 568.692
• InChiKey: MXGKXZHTCMUVEE-SSIIITMNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  39
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  180
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate 在 吡啶 、 盐酸 、 碳酸氢钠 、 三乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙醇 为溶剂， 反应 5.67h， 生成 (2R,6S,13aS,14aR,16aS,Z)-14a-(cyclopropylsulfonylcarbamoyl)-5,16-dioxo-6-(5-phenylthiazol-2-ylamino)-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydro-cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl acetate
  参考文献：
  名称：

  WO2008/137779

  摘要：

  公开号：

文献信息

• HCV PROTEASE INHIBITORS
  申请人：Shanghai Tangrun Pharmaceuticals, Co., Ltd

  公开号：EP2740734B1

  公开（公告）日：2017-09-06
• Synthesis and antiviral activity of novel HCV NS3 protease inhibitors with P4 capping groups
  作者：Xianfeng Li、Yang Liu、Yong-Kang Zhang、Jacob J. Plattner、Stephen J. Baker、Wei Bu、Liang Liu、Yasheen Zhou、Charles Z. Ding、Suoming Zhang、Wieslaw M. Kazmierski、Robert Hamatake、Maosheng Duan、Lois L. Wright、Gary K. Smith、Richard L. Jarvest、Jing-Jing Ji、Joel P. Cooper、Matthew D. Tallant、Renae M. Crosby、Katrina Creech、Amy Wang

  DOI：10.1016/j.bmcl.2012.10.075

  日期：2012.12

  We have synthesized and evaluated a series of novel HCV NS3 protease inhibitors with various P4 capping groups, which include urea, carbamate, methoxy-carboxamide, cyclic carbamate and amide, pyruvic amide, oxamate, oxalamide and cyanoguanidine. Most of these compounds are remarkably potent, exhibiting single-digit to sub-nanomolar activity in the enzyme assay and cell-based replicon assay. Selected compounds were also evaluated in the protease-inhibitor-resistant mutant transient replicon assay, and they were found to show quite different potency profiles against a panel of HCV protease-inhibitor-resistant mutants. (C) 2012 Elsevier Ltd. All rights reserved.
• WO2008/137779
  申请人：——

  公开号：——

  公开（公告）日：——