methyl 4-((R)-1-((1R,3S)-3-aminocyclopentanecarbonyl)piperidin-3-yl)-4-(6-chloro-3'-ethylbiphenyl-2-yl)-4-hydroxybutylcarbamate | 1071864-57-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 4-((R)-1-((1R,3S)-3-aminocyclopentanecarbonyl)piperidin-3-yl)-4-(6-chloro-3'-ethylbiphenyl-2-yl)-4-hydroxybutylcarbamate
• 英文别名: methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
• CAS: 1071864-57-7
• 化学式: C₃₁H₄₂ClN₃O₄
• 分子量: 556.145
• InChiKey: HYCHTMCKIYZFGG-RLWNMZDESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  39
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  105
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  在 盐酸 作用下， 以 水 、 乙腈 为溶剂， 反应 2.0h， 生成 methyl 4-((R)-1-((1R,3S)-3-aminocyclopentanecarbonyl)piperidin-3-yl)-4-(6-chloro-3'-ethylbiphenyl-2-yl)-4-hydroxybutylcarbamate
  参考文献：
  名称：

  Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition

  摘要：

  Discovery of potent renin inhibitors which contain a simplified alkylamino Asp-binding group and exhibit improved selectivity for renin over Cyp3A4 is described. Structure-function results in this series are rationalized based on analysis of selected compounds bound to renin, and the contribution of each molecular feature leading to the reduced P450 inhibition is quantified. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2017.09.046

文献信息

• Renin Inhibitors
  申请人：Baldwin John J.

  公开号：US20100130471A1

  公开（公告）日：2010-05-27

  Described are compounds which bind to aspartic proteases to inhibit their activity. They are useful in the treatment or amelioration of diseases associated with aspartic protease activity. Also described are methods of use of the compounds described herein in ameliorating or treating aspartic protease related disorders in a subject in need thereof.

  介绍了一些化合物，它们能够结合到天冬氨酸蛋白酶上，从而抑制它们的活性。这些化合物对于治疗或改善与天冬氨酸蛋白酶活性相关的疾病非常有用。此外，还介绍了在需要改善或治疗天冬氨酸蛋白酶相关疾病的患者中使用这些化合物的方法。
• Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition
  作者：Brian G. Lawhorn、Tritin Tran、Victor S. Hong、Lisa A. Morgan、BaoChau T. Le、Mark R. Harpel、Larry Jolivette、Elsie Diaz、Benjamin Schwartz、Jeffrey W. Gross、Thaddeus Tomaszek、Simon Semus、Nestor Concha、Angela Smallwood、Dennis A. Holt、Lara S. Kallander

  DOI：10.1016/j.bmcl.2017.09.046

  日期：2017.11

  Discovery of potent renin inhibitors which contain a simplified alkylamino Asp-binding group and exhibit improved selectivity for renin over Cyp3A4 is described. Structure-function results in this series are rationalized based on analysis of selected compounds bound to renin, and the contribution of each molecular feature leading to the reduced P450 inhibition is quantified. (C) 2017 Elsevier Ltd. All rights reserved.