4-amino-N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide | 945028-65-9

• 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: 4-amino-N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
• 英文别名: 4-amino-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
• CAS: 945028-65-9
• 化学式: C₂₄H₁₉F₃N₆O
• 分子量: 464.45
• InChiKey: SAWAYEJQVOZQER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  34
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  106
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  4-amino-N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide 、 二甲胺 在 nitrosonium tetrafluoroborate 、 三乙胺 作用下， 以 乙醚 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Optimization of novel combi-molecules: Identification of balanced and mixed bcr-abl/DNA targeting properties

  摘要：

  Steps toward the identification of combi-molecules with strong abl tyrosine kinase (TK) inhibitory property and significant DNA damaging potential are described. The optimized combi-molecule 13a was shown to induce approximately twofold stronger abl TK inhibitory activity than Gleevec (TM) and high levels of DNA damage in chronic myelogenous leukemic cells. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.067
• 作为产物：
  描述：

  4-nitro-3-(trifluoromethyl)benzoyl chloride 在 吡啶 、 铁粉 、 溶剂黄146 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 4-amino-N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
  参考文献：
  名称：

  Optimization of novel combi-molecules: Identification of balanced and mixed bcr-abl/DNA targeting properties

  摘要：

  Steps toward the identification of combi-molecules with strong abl tyrosine kinase (TK) inhibitory property and significant DNA damaging potential are described. The optimized combi-molecule 13a was shown to induce approximately twofold stronger abl TK inhibitory activity than Gleevec (TM) and high levels of DNA damage in chronic myelogenous leukemic cells. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.067

文献信息

• Optimization of novel combi-molecules: Identification of balanced and mixed bcr-abl/DNA targeting properties
  作者：Zakaria Rachid、Athanasia Katsoulas、Christopher Williams、Anne-Laure Larroque、James McNamee、Bertrand J. Jean-Claude

  DOI：10.1016/j.bmcl.2007.05.067

  日期：2007.8

  Steps toward the identification of combi-molecules with strong abl tyrosine kinase (TK) inhibitory property and significant DNA damaging potential are described. The optimized combi-molecule 13a was shown to induce approximately twofold stronger abl TK inhibitory activity than Gleevec (TM) and high levels of DNA damage in chronic myelogenous leukemic cells. (c) 2007 Elsevier Ltd. All rights reserved.