4-chloro-2-(4-methoxyphenyl)-3H-imidazo[4,5-c]pyridine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-chloro-2-(4-methoxyphenyl)-3H-imidazo[4,5-c]pyridine
• 英文别名: 4-Chloro-2-(4-methoxyphenyl)-3h-imidazo-[4,5-c]pyridine；4-chloro-2-(4-methoxyphenyl)-1H-imidazo[4,5-c]pyridine
• 化学式: C₁₃H₁₀ClN₃O
• 分子量: 259.695
• InChiKey: NQWNKHVMHDIMLM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  50.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-chloro-2-(4-methoxyphenyl)-3H-imidazo[4,5-c]pyridine 、 N-(1,3-oxazol-2-yl)-2-(piperazin-1-yl)acetamide 在 三乙胺 作用下， 以 丙醇 为溶剂， 以78%的产率得到2-{4-[2-(4-methoxyphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]piperazin-1-yl}-N-(1,3-oxazol-2-yl)acetamide
  参考文献：
  名称：

  Design and synthesis of imidazo[4,5-c]pyridine derivatives as promising Aurora kinase A (AURKA) inhibitors

  摘要：

  Computer simulation at the PM7 level of theory of the structures of imidazo[4,5-c]pyridine derivatives (deaza analogs of purines) and their complexes with Aurora kinase A (AURKA) indicated prospects for their use as potential AURKA inhibitors in the treatment of oncological diseases. A number of new compounds of the selected imidazo[4,5-c]pyridine series, for which the highest inhibitory activity against AURKA was predicted, were synthesized in high yields for further biological testing.

  DOI：

  10.1134/s1070428016120198
• 作为产物：
  描述：

  2-氯-3,4-二氨基吡啶 、 大茴香酸 在 三氯氧磷 作用下， 以54%的产率得到4-chloro-2-(4-methoxyphenyl)-3H-imidazo[4,5-c]pyridine
  参考文献：
  名称：

  Design and synthesis of imidazo[4,5-c]pyridine derivatives as promising Aurora kinase A (AURKA) inhibitors

  摘要：

  Computer simulation at the PM7 level of theory of the structures of imidazo[4,5-c]pyridine derivatives (deaza analogs of purines) and their complexes with Aurora kinase A (AURKA) indicated prospects for their use as potential AURKA inhibitors in the treatment of oncological diseases. A number of new compounds of the selected imidazo[4,5-c]pyridine series, for which the highest inhibitory activity against AURKA was predicted, were synthesized in high yields for further biological testing.

  DOI：

  10.1134/s1070428016120198

文献信息

• Design and synthesis of imidazo[4,5-c]pyridine derivatives as promising Aurora kinase A (AURKA) inhibitors
  作者：D. A. Lomov、S. N. Lyashchuk、M. G. Abramyants

  DOI：10.1134/s1070428016120198

  日期：2016.12

  Computer simulation at the PM7 level of theory of the structures of imidazo[4,5-c]pyridine derivatives (deaza analogs of purines) and their complexes with Aurora kinase A (AURKA) indicated prospects for their use as potential AURKA inhibitors in the treatment of oncological diseases. A number of new compounds of the selected imidazo[4,5-c]pyridine series, for which the highest inhibitory activity against AURKA was predicted, were synthesized in high yields for further biological testing.