N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide | 1430234-58-4

• 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-[3-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• CAS: 1430234-58-4
• 化学式: C₂₄H₁₇BrF₃N₅O₂
• 分子量: 544.33
• InChiKey: QPAXUIWIGVXIOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  89
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3-氨基-4-甲氧基苯甲酸乙酯 在 N-甲基吗啉 、 盐酸 、 sodium hydroxide 、 氯甲酸异丁酯 作用下， 以 乙醇 、 二氯甲烷 、 水 、 正丁醇 为溶剂， 反应 64.5h， 生成 N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
  参考文献：
  名称：

  Design, synthesis and biological activities of Nilotinib derivates as antitumor agents

  摘要：

  A novel class of Nilotinib derivatives, B1-B20, were synthesized in high yields using various substituted anilines. All the title compounds were evaluated for their inhibitory activities against Bcr-Abl and antiproliferative effects on human leukemia cell (K562). The pharmacological results indicated that some compounds exhibited promising anticancer activity. In particular, compound B14 containing tertiary amine side chain exhibited Bcr-Abl inhibitory activity similar to that of Nilotinib. It was suggested that the introduction of the tertiary amine moiety could improve Bcr-Abl inhibitory activity and antitumor effects. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.02.036

文献信息

• Design, synthesis and biological activities of Nilotinib derivates as antitumor agents
  作者：Xiaoyan Pan、Fang Wang、Yanmin Zhang、Hongping Gao、Zhigang Hu、Sicen Wang、Jie Zhang

  DOI：10.1016/j.bmc.2013.02.036

  日期：2013.5

  A novel class of Nilotinib derivatives, B1-B20, were synthesized in high yields using various substituted anilines. All the title compounds were evaluated for their inhibitory activities against Bcr-Abl and antiproliferative effects on human leukemia cell (K562). The pharmacological results indicated that some compounds exhibited promising anticancer activity. In particular, compound B14 containing tertiary amine side chain exhibited Bcr-Abl inhibitory activity similar to that of Nilotinib. It was suggested that the introduction of the tertiary amine moiety could improve Bcr-Abl inhibitory activity and antitumor effects. (C) 2013 Elsevier Ltd. All rights reserved.