| 1333238-86-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1333238-86-0
• 化学式: C₂₂H₂₇NO₄
• 分子量: 369.461
• InChiKey: HZIYVVRIUGMIMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.92
• 重原子数：
  27.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  48.0
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  、 3-氨基-N-甲基苯甲酰胺 在 三甲基铝 作用下， 以 甲苯 为溶剂， 反应 0.25h， 生成 N-[3-(methylcarbamoyl)phenyl]-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