N-(5-bromo-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-methoxybenzamide | 1239467-11-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并吡啶类
• 英文名称: N-(5-bromo-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-methoxybenzamide
• CAS: 1239467-11-8
• 化学式: C₁₄H₁₁BrN₄O₂
• 分子量: 347.171
• InChiKey: GJCXOAHROGFUCD-UHFFFAOYSA-N

物化性质

• 沸点：
  463.1±45.0 °C(predicted)
• 密度：
  1.674±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  79.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  甲氧基苯甲酰氯 、 3-氨基-5-溴-1H-吡唑并[3,4-B]吡啶 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 生成 N-(5-bromo-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-methoxybenzamide
  参考文献：
  名称：

  Design and synthesis of 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles and pyrazolo[3,4-b]pyridines for Aurora-A kinase inhibitors

  摘要：

  Two series of 3-aminopyrazole compounds including 24 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles and 16 pyrazolo[3,4-b]pyridines were synthesized and evaluated against HCT116, A549, and A2780 tumor cell lines. Among them, three compounds were found to have the ideal anti-proliferative activities in vitro. Docking experiments showed that the novel pyrazolo[3,4-b]pyridines share the similar interaction mode with Aurora-A kinase as PHA739358. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.083

文献信息

• Design and synthesis of 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles and pyrazolo[3,4-b]pyridines for Aurora-A kinase inhibitors
  作者：Jianyou Shi、Guobin Xu、Wei Zhu、Haoyu Ye、Shengyong Yang、Youfu Luo、Jing Han、Jincheng Yang、Rui Li、Yuquan Wei、Lijuan Chen

  DOI：10.1016/j.bmcl.2010.04.083

  日期：2010.7

  Two series of 3-aminopyrazole compounds including 24 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles and 16 pyrazolo[3,4-b]pyridines were synthesized and evaluated against HCT116, A549, and A2780 tumor cell lines. Among them, three compounds were found to have the ideal anti-proliferative activities in vitro. Docking experiments showed that the novel pyrazolo[3,4-b]pyridines share the similar interaction mode with Aurora-A kinase as PHA739358. (C) 2010 Elsevier Ltd. All rights reserved.