4-{3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy}benzoic acid ethyl ester | 124437-35-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-{3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy}benzoic acid ethyl ester
• 英文别名: Ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate
• CAS: 124437-35-0
• 化学式: C₂₀H₂₅ClN₄O₃
• 分子量: 404.896
• InChiKey: VBTRYUKTYXBVRM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  28
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  67.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1-哌嗪基丙醇 在 sodium carbonate 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 N,N-二甲基乙酰胺 为溶剂， 生成 4-{3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy}benzoic acid ethyl ester
  参考文献：
  名称：

  Pharmacophore-based design, synthesis, and biological evaluation of novel chloro-pyridazine piperazines as human rhinovirus (HRV-3) inhibitors

  摘要：

  A series of chloro-pyridazine piperazines were developed based on the structure of human rhinovirus (HRV) capsid-binding inhibitors with proven activity using a pharmacophore model. A preliminary evaluation demonstrated potent activity against HRV-3 with low cytotoxicity. A docking analysis indicated that 8a could fit into, and form tight interactions (e. g., H-bonds, sigma-pi effect) with the active site in VP1. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.001

文献信息

• PYRIDAZINE DERIVATIVES AND USE THEREOF AS MEDICAMENTS FOR TREATING MICRORNA VIRAL INFECTION
  申请人：Institute of Pharmacology and Toxicology Academy of Military Medical Sciences P.L.A. China

  公开号：EP2602252B1

  公开（公告）日：2016-05-04
• US8846678B2
  申请人：——

  公开号：US8846678B2

  公开（公告）日：2014-09-30
• US9522891B2
  申请人：——

  公开号：US9522891B2

  公开（公告）日：2016-12-20
• Pharmacophore-based design, synthesis, and biological evaluation of novel chloro-pyridazine piperazines as human rhinovirus (HRV-3) inhibitors
  作者：Hongliang Wang、Junhai Xiao、Dapeng Gao、Xian Zhang、Hui Yan、Zehui Gong、Tinmin Sun、Song Li

  DOI：10.1016/j.bmcl.2010.12.001

  日期：2011.2

  A series of chloro-pyridazine piperazines were developed based on the structure of human rhinovirus (HRV) capsid-binding inhibitors with proven activity using a pharmacophore model. A preliminary evaluation demonstrated potent activity against HRV-3 with low cytotoxicity. A docking analysis indicated that 8a could fit into, and form tight interactions (e. g., H-bonds, sigma-pi effect) with the active site in VP1. (C) 2010 Elsevier Ltd. All rights reserved.