N-(1H-indazol-6-yl)-2-phenylmethoxy-4-(3-pyrrolidin-1-ylpropoxy)benzamide | 1333239-05-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: N-(1H-indazol-6-yl)-2-phenylmethoxy-4-(3-pyrrolidin-1-ylpropoxy)benzamide
• CAS: 1333239-05-6
• 化学式: C₂₈H₃₀N₄O₃
• 分子量: 470.571
• InChiKey: MGQKTVFKUFAVGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  35
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  79.5
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  、 6-氨基吲唑 在 三甲基铝 作用下， 以 甲苯 为溶剂， 反应 0.25h， 生成 N-(1H-indazol-6-yl)-2-phenylmethoxy-4-(3-pyrrolidin-1-ylpropoxy)benzamide
  参考文献：
  名称：

  The discovery of benzanilides as c-Met receptor tyrosine kinase inhibitors by a directed screening approach

  摘要：

  A directed screen of a relatively small number of compounds, selected for kinase ATP pocket binding potential, yielded a novel series of hit compounds (1). Hit explosion on two binding residues identified compounds 27 and 43 as the best leads for an optimization program having reduced secondary metabolism, as measured by in vitro rat hepatocytes incubation, leading to oral bio-availability. Structure-activity relationships and molecular modeling have suggested a binding mode for the most potent inhibitor 12. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.07.047

文献信息

• The discovery of benzanilides as c-Met receptor tyrosine kinase inhibitors by a directed screening approach
  作者：Joanne V. Allen、Catherine Bardelle、Kevin Blades、Dave Buttar、Louise Chapman、Nicola Colclough、Alexander G. Dossetter、Andrew P. Garner、Alan Girdwood、Christine Lambert、Andrew G. Leach、Brian Law、John Major、Helen Plant、Anthony M. Slater

  DOI：10.1016/j.bmcl.2011.07.047

  日期：2011.9

  A directed screen of a relatively small number of compounds, selected for kinase ATP pocket binding potential, yielded a novel series of hit compounds (1). Hit explosion on two binding residues identified compounds 27 and 43 as the best leads for an optimization program having reduced secondary metabolism, as measured by in vitro rat hepatocytes incubation, leading to oral bio-availability. Structure-activity relationships and molecular modeling have suggested a binding mode for the most potent inhibitor 12. (C) 2011 Elsevier Ltd. All rights reserved.