2-(3-chlorobenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine | 1065110-66-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吖庚因类
• 英文名称: 2-(3-chlorobenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
• 英文别名: 2-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
• CAS: 1065110-66-8
• 化学式: C₁₅H₁₆ClN₃
• 分子量: 273.765
• InChiKey: QBQLRABAJGBGHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  37.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-苄基-5-氧代氮杂环庚烷-4-甲酸乙酯 在 甲醇 、 四乙基氯化铵 、 氨 、 水 、 sodium ethanolate 、 1,8-双二甲氨基萘 、 锌 、 三氯氧磷 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 丙腈 为溶剂， 反应 62.0h， 生成 2-(3-chlorobenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
  参考文献：
  名称：

  Pyrimido[4,5-d]azepines as potent and selective 5-HT2C receptor agonists: Design, synthesis, and evaluation of PF-3246799 as a treatment for urinary incontinence

  摘要：

  New pyrimido[4,5-d]azepines 7 are disclosed as potent 5-HT2C receptor agonists. A preferred example, 7b had minimal activation at either the 5-HT2A or 5-HT2B receptors combined with robust efficacy in a preclinical canine model of stress urinary incontinence (SUI) and attractive pharmacokinetic and safety properties. Based on this profile, 7b (PF-3246799) was identified as a candidate for clinical development for the treatment of SUI. In addition, it proved to be critical to build an understanding of the translation between recombinant cell-based systems, native tissue preparations and in vivo preclinical models. This was a significant undertaking and proved to be crucial in compound selection. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.120

文献信息

• Pyrimido [4,5-D] Azepine Derivatives As 5-HT2C Agonists
  申请人：Andrews Mark

  公开号：US20100113422A1

  公开（公告）日：2010-05-06

  The present invention provides a compound of formula (I): or a pharmaceutically acceptable salt thereof wherein the variables R 1 , R 2 , R 3a , R 3b , R 3b , R 3d , and R 100 are as defined herein. The invention is also directed to pharmaceutical compositions comprising the compounds of formula (I) and methods of treating a 5-HT 2c receptor-mediated disorders with a compound of formula (I) or a pharmaceutical composition comprising a compound of formula (I).

  本发明提供了式（I）的化合物：或其药学上可接受的盐，其中变量R1、R2、R3a、R3b、R3b、R3d和R100如本文所定义。本发明还涉及包括式（I）化合物的制药组合物，以及使用式（I）的化合物或包括式（I）的制药组合物治疗5-HT2c受体介导的疾病的方法。
• Pyrimido [4,5-D] azepine derivatives as 5-HT2c agonists
  申请人：Pfizer Inc

  公开号：US07928099B2

  公开（公告）日：2011-04-19

  The present invention provides a compound of formula (I): or a pharmaceutically acceptable salt thereof wherein the variables R1, R2, R3a, R3b, R3b, R3d, and R100 are as defined herein. The invention is also directed to pharmaceutical compositions comprising the compounds of formula (I) and methods of treating a 5-HT2c receptor-mediated disorders with a compound of formula (I) or a pharmaceutical composition comprising a compound of formula (I).

  本发明提供一种式子(I)的化合物或其药学上可接受的盐，其中变量R1、R2、R3a、R3b、R3b、R3d和R100的定义如本文所述。本发明还涉及包含式子(I)化合物的药物组合物以及使用式子(I)化合物或包含式子(I)化合物的药物组合物治疗5-HT2c受体介导的疾病的方法。
• WO2008/117169
  申请人：——

  公开号：——

  公开（公告）日：——
• PYRIMIDO [4, 5-D]AZEPINE DERIVATIVES AS 5-HT2C AGONISTS
  申请人：Pfizer Limited

  公开号：EP2139896A1

  公开（公告）日：2010-01-06
• US7928099B2
  申请人：——

  公开号：US7928099B2

  公开（公告）日：2011-04-19