7-(bromomethyl)pyrrolo[1,2-a]quinoxaline-4(5H)-one | 1176161-05-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 7-(bromomethyl)pyrrolo[1,2-a]quinoxaline-4(5H)-one
• 英文别名: 7-(bromomethyl)-5H-pyrrolo[1,2-a]quinoxalin-4-one
• CAS: 1176161-05-9
• 化学式: C₁₂H₉BrN₂O
• 分子量: 277.12
• InChiKey: BXYZULVZZMWZNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.68
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  37.27
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1-(2-氨乙基)吡咯烷 、 7-(bromomethyl)pyrrolo[1,2-a]quinoxaline-4(5H)-one 以 乙腈 为溶剂， 生成 7-{[(2-pyrrolidin-1-ylethyl)amino]methyl}pyrrolo[1,2-a]quinoxalin-4(5H)-one
  参考文献：
  名称：

  Synthesis and SAR of novel tricyclic quinoxalinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1)

  摘要：

  Based on screening hit 1, a series of tricyclic quinoxalinones have been designed and evaluated for inhibition of PARP-1. Substitutions at the 7- and 8-positions of the quinoxalinone ring led to a number of compounds with good enzymatic and cellular potency. The tricyclic quinoxalinone class is sensitive to modifications of both the amine substituent and the tricyclic core. The synthesis and structure-activity relationship studies are presented.

  DOI：

  10.1016/j.bmcl.2009.06.016
• 作为产物：
  描述：

  7-(hydroxymethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one 在 三溴化磷 作用下， 以 1,4-二氧六环 为溶剂， 生成 7-(bromomethyl)pyrrolo[1,2-a]quinoxaline-4(5H)-one
  参考文献：
  名称：

  Synthesis and SAR of novel tricyclic quinoxalinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1)

  摘要：

  Based on screening hit 1, a series of tricyclic quinoxalinones have been designed and evaluated for inhibition of PARP-1. Substitutions at the 7- and 8-positions of the quinoxalinone ring led to a number of compounds with good enzymatic and cellular potency. The tricyclic quinoxalinone class is sensitive to modifications of both the amine substituent and the tricyclic core. The synthesis and structure-activity relationship studies are presented.

  DOI：

  10.1016/j.bmcl.2009.06.016