(S)-2-((1s,4R)-4-(tert-butyl)cyclohexyl)-2-(3-(3-(2,4,6-trichlorophenyl)ureido)-2-naphthamido)acetic acid | 1135956-73-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (S)-2-((1s,4R)-4-(tert-butyl)cyclohexyl)-2-(3-(3-(2,4,6-trichlorophenyl)ureido)-2-naphthamido)acetic acid
• CAS: 1135956-73-8
• 化学式: C₃₀H₃₂Cl₃N₃O₄
• 分子量: 604.961
• InChiKey: LSCFRJCNVBODAO-WEVXLUSXSA-N

物化性质

• 沸点：
  694.1±55.0 °C(predicted)
• 密度：
  1.380±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.48
• 重原子数：
  40.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  107.53
• 氢给体数：
  4.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  在 lithium hydroxide 、 水 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 (S)-2-((1s,4R)-4-(tert-butyl)cyclohexyl)-2-(3-(3-(2,4,6-trichlorophenyl)ureido)-2-naphthamido)acetic acid
  参考文献：
  名称：

  Anthranilimide-based glycogen phosphorylase inhibitors for the treatment of type 2 diabetes: 1. Identification of 1-amino-1-cycloalkyl carboxylic acid headgroups

  摘要：

  Optimization of the amino acid residue within a series of anthranilimide-based glycogen phosphorylase inhibitors is described. These studies culminated in the identification of anthranilimides 16 and 22 which displayed potent in vitro inhibition of GPa in addition to reduced inhibition of CYP2C9 and excellent pharmacokinetic properties. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.11.085

文献信息

• Anthranilimide-based glycogen phosphorylase inhibitors for the treatment of type 2 diabetes: 1. Identification of 1-amino-1-cycloalkyl carboxylic acid headgroups
  作者：Steven M. Sparks、Pierette Banker、David M. Bickett、H. Luke Carter、Daphne C. Clancy、Scott H. Dickerson、Kate A. Dwornik、Dulce M. Garrido、Pamela L. Golden、Robert T. Nolte、Andrew J. Peat、Lauren R. Sheckler、Francis X. Tavares、Stephen A. Thomson、Liping Wang、James E. Weiel

  DOI：10.1016/j.bmcl.2008.11.085

  日期：2009.2

  Optimization of the amino acid residue within a series of anthranilimide-based glycogen phosphorylase inhibitors is described. These studies culminated in the identification of anthranilimides 16 and 22 which displayed potent in vitro inhibition of GPa in addition to reduced inhibition of CYP2C9 and excellent pharmacokinetic properties. (C) 2008 Elsevier Ltd. All rights reserved.