phenylmethyl (2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoate | 1176224-18-2

• 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: phenylmethyl (2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoate
• 英文别名: benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate
• CAS: 1176224-18-2
• 化学式: C₃₇H₄₆FN₃O₆
• 分子量: 647.787
• InChiKey: COOPGZYSULILTI-QQAOMCSCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  47
• 可旋转键数：
  16
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  131
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  phenylmethyl (2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoate 在 钯 氢气 作用下， 以 乙醇 为溶剂， 反应 16.0h， 以to provide (2S)-2-amino-5-[(3R)-3-(1-(3′-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoic acid as a white solid的产率得到(2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoic acid
  参考文献：
  名称：

  Renin Inhibitors

  摘要：

  本发明公开了具有公式（I）的化合物：其中R1、R2、R3、X、Y、A、L和G的定义如下。这些化合物结合到天冬氨酸蛋白酶上以抑制其活性，并且在治疗或改善与天冬氨酸蛋白酶活性相关的疾病中有用。本发明还公开了使用公式I的化合物治疗或改善需要的患者的天冬氨酸蛋白酶相关疾病的方法。

  公开号：

  US20100317697A1
• 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 phenylmethyl (2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoate
  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：US20100317697A1

  公开（公告）日：2010-12-16

  Disclosed are compounds having the formula (I): wherein the R 1 , R 2 , R 3 , X, Y, A, L, and G are defined herein. These compounds bind to aspartic proteases to inhibit their activity and are useful in the treatment or amelioration of diseases associated with aspartic protease activity. Also disclosed are methods of use of the compounds of Formula I for ameliorating or treating aspartic protease related disorders in a subject in need thereof.

  揭示了具有以下化学式(I)的化合物：其中R1、R2、R3、X、Y、A、L和G在此处被定义。这些化合物结合到天冬氨酸蛋白酶上以抑制其活性，并且在治疗或改善与天冬氨酸蛋白酶活性相关的疾病中很有用。还揭示了使用化合物I的方法，用于改善或治疗需要的患有天冬氨酸蛋白酶相关疾病的受试者。
• 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.