3-[4-(5H-imidazo[1,2-b][2]benzazepin-11-yl)hexahydro-1H-1,4-diazepin-1-yl]-2,2-dimethylpropanoic acid | 1248591-98-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 3-[4-(5H-imidazo[1,2-b][2]benzazepin-11-yl)hexahydro-1H-1,4-diazepin-1-yl]-2,2-dimethylpropanoic acid
• 英文别名: 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropanoic acid
• CAS: 1248591-98-1
• 化学式: C₂₂H₂₈N₄O₂
• 分子量: 380.49
• InChiKey: MCEBFAPNLMTKDG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  61.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  mehyl 3-[4-(5H-imidazo[1,2-b][2]benzazepin-11-yl)hexahydro-1H-1,4-diazepin-1-yl]-2,2-dimethylpropanoate 在 水 、 lithium hydroxide 作用下， 以 甲醇 为溶剂， 反应 8.0h， 以38 mg的产率得到3-[4-(5H-imidazo[1,2-b][2]benzazepin-11-yl)hexahydro-1H-1,4-diazepin-1-yl]-2,2-dimethylpropanoic acid
  参考文献：
  名称：

  Novel imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for the treatment of sleep disorders

  摘要：

  A novel imidazobenzazepine template (5a) with potent dual H-1/5-HT2A antagonist activity was identified. Application of a zwitterionic approach to this poorly selective and poorly developable starting point successfully delivered a class of high quality leads, 3-[4-(3-R-1-2-R-5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]-2,2-dimethylpropanoic acids (e. g., 9, 19, 20, and 21), characterized by potent and balanced H-1/5-HT2A receptor antagonist activities and good developability profiles. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.029

文献信息

• Novel imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for the treatment of sleep disorders
  作者：Massimo Gianotti、Corrado Corti、Sonia Delle Fratte、Romano Di Fabio、Colin P. Leslie、Francesca Pavone、Laura Piccoli、Luigi Stasi、Mark J. Wigglesworth

  DOI：10.1016/j.bmcl.2010.07.029

  日期：2010.9

  A novel imidazobenzazepine template (5a) with potent dual H-1/5-HT2A antagonist activity was identified. Application of a zwitterionic approach to this poorly selective and poorly developable starting point successfully delivered a class of high quality leads, 3-[4-(3-R-1-2-R-5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]-2,2-dimethylpropanoic acids (e. g., 9, 19, 20, and 21), characterized by potent and balanced H-1/5-HT2A receptor antagonist activities and good developability profiles. (C) 2010 Elsevier Ltd. All rights reserved.