N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide | 1240489-74-0

• 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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide
• CAS: 1240489-74-0
• 化学式: C₃₁H₃₀F₃N₅O
• 分子量: 545.607
• InChiKey: UACUZFLIYJYCDM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  40
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  64.3
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  5-乙炔-1H-吡咯并[2,3-b]吡啶 、 N-[4-(4-ethyl-piperazin-1-ylmethyl)-3-trifluoromethyl-phenyl]-3-iodo-4-methyl-benzamide 在 copper(l) iodide 、 四(三苯基膦)钯 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以82%的产率得到N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide
  参考文献：
  名称：

  Broad spectrum alkynyl inhibitors of T315I Bcr-Abl

  摘要：

  A series of alkyne-containing type II inhibitors with potent inhibitory activity of T315I Bcr-Abl has been identified. The most active compound 4 exhibits an EC(50) of less than 1 nM against wild-type Bcr-Abl and an EC50 of 10 nM against T315I mutant but is broadly active against a number of other kinases. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.043

文献信息

• Broad spectrum alkynyl inhibitors of T315I Bcr-Abl
  作者：Xianming Deng、Sang Min Lim、Jianming Zhang、Nathanael S. Gray

  DOI：10.1016/j.bmcl.2010.05.043

  日期：2010.7

  A series of alkyne-containing type II inhibitors with potent inhibitory activity of T315I Bcr-Abl has been identified. The most active compound 4 exhibits an EC(50) of less than 1 nM against wild-type Bcr-Abl and an EC50 of 10 nM against T315I mutant but is broadly active against a number of other kinases. (C) 2010 Elsevier Ltd. All rights reserved.