N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

• 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: N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• 英文别名: teijin compound 1；CCR2 antagonist 4；N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• 化学式: C₂₁H₂₁ClF₃N₃O₂
• 分子量: 439.865
• InChiKey: BAOQJSULMWXFRK-GOSISDBHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  61.4
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  间三氟甲基马尿酸 、 (R)-3-amino-1-(4-chlorobenzyl) pyrrolidine 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 生成 N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
  参考文献：
  名称：

  Small molecule antagonists of the CCR2b receptor. Part 2: Discovery process and initial structure–activity relationships of diamine derivatives

  摘要：

  Structure-activity relationships (SAR) of a weakly active class of CCR2b inhibitors were utilized to initiate a ead evolution program employing the Drug Discovery Engine(TM). Several alternative structural series have been discovered that display nanomolar activity in the CCR2b binding and CCR2b-mediated chemotaxis assays. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.08.009

文献信息

• Small molecule antagonists of the CCR2b receptor. Part 2: Discovery process and initial structure–activity relationships of diamine derivatives
  作者：Wilna J. Moree、Ken-ichiro Kataoka、Michele M. Ramirez-Weinhouse、Tatsuki Shiota、Minoru Imai、Masaki Sudo、Takaharu Tsutsumi、Noriaki Endo、Yumiko Muroga、Takahiko Hada、Hiroko Tanaka、Takuya Morita、Jonathan Greene、Doug Barnum、John Saunders、Yoshinori Kato、Peter L. Myers、Christine M. Tarby

  DOI：10.1016/j.bmcl.2004.08.009

  日期：2004.11

  Structure-activity relationships (SAR) of a weakly active class of CCR2b inhibitors were utilized to initiate a ead evolution program employing the Drug Discovery Engine(TM). Several alternative structural series have been discovered that display nanomolar activity in the CCR2b binding and CCR2b-mediated chemotaxis assays. (C) 2004 Elsevier Ltd. All rights reserved.