(Z)-4-(2-amino-4-oxo-1H-imidazol-5(4H)-ylidene)-2-phenyl-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one | 1341220-50-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: (Z)-4-(2-amino-4-oxo-1H-imidazol-5(4H)-ylidene)-2-phenyl-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one
• 英文别名: (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-phenyl-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
• CAS: 1341220-50-5
• 化学式: C₁₇H₁₅N₅O₂
• 分子量: 321.338
• InChiKey: DYVWXTNYDWBPMQ-RAXLEYEMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  24
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  112
• 氢给体数：
  4
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (Z)-4-(2-(methylthio)-4-oxo-1H-imidazol-5(4H)-ylidene)-2-phenyl-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one 在 ammonium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以69%的产率得到(Z)-4-(2-amino-4-oxo-1H-imidazol-5(4H)-ylidene)-2-phenyl-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one
  参考文献：
  名称：

  Synthesis and evaluation of debromohymenialdisine-derived Chk2 inhibitors

  摘要：

  Natural products have been the subject of interest for drug discovery and as tools for understanding the underlying cellular pathways in various diseases. We present herein the synthesis and evaluation of new analogs of the marine sponge metabolite, debromohymenialdisine, as checkpoint kinase 2 (Chk2) inhibitors. We illustrate herein that slight modifications to the natural product scaffold can induce strong selectivity for Chk2 over Chk1. These Chk2 inhibitors can serve as drug templates or molecular tools to gain insight in Chk2 mediated radioprotection. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.12.054