3-(2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide | 1240489-80-8

• 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: 3-(2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide
• 英文别名: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide
• CAS: 1240489-80-8
• 化学式: C₂₈H₂₀F₃N₅O
• 分子量: 499.495
• InChiKey: MKWBZDHXYOFIBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  37
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-乙炔-1H-吡咯并[2,3-b]吡啶 、 alkaline earth salt of/the/ methylsulfuric acid 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， 生成 3-(2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)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

• HETEROCYCLIC ALKYNYL BENZENE COMPOUNDS AND MEDICAL COMPOSITIONS AND USES THEREOF
  申请人：Guangzhou Healthquest Pharma Co., Ltd.

  公开号：EP2594567B1

  公开（公告）日：2020-07-29
• Pharmaceutical Combination and Use Thereof
  申请人：ASCENTAGE PHARMA (SUZHOU) CO., LTD.

  公开号：US20220142975A1

  公开（公告）日：2022-05-12

  The invention discloses a novel pharmaceutical combination and a use thereof. The pharmaceutical combination comprises a compound of formula (I), a pharmaceutically acceptable salt thereof or a solvate thereof; and a compound of formula (II), a pharmaceutically acceptable salt thereof or a solvate thereof. The pharmaceutical combination can be used to treat cancer.
• US8846671B2
  申请人：——

  公开号：US8846671B2

  公开（公告）日：2014-09-30
• 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.