N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide | 1239466-77-3

• 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-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
• CAS: 1239466-77-3
• 化学式: C₂₁H₁₈N₄O₅
• 分子量: 406.398
• InChiKey: PURLEMVJNAQYDD-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  117
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  ethyl (S)-3-(benzo[d][1,3]dioxole-5-carboxamido)-5-(2-hydroxy-2-phenylacetyl)-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxylate 在 三乙胺 作用下， 以 甲醇 为溶剂， 反应 3.0h， 生成 N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
  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.