6,7-dichloro-4-(4-fluoro-3-(morpholine-4-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one | 1217864-61-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 6,7-dichloro-4-(4-fluoro-3-(morpholine-4-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
• 英文别名: 6,7-dichloro-4-[[4-fluoro-3-(morpholine-4-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
• CAS: 1217864-61-3
• 化学式: C₁₉H₁₆Cl₂FN₃O₃
• 分子量: 424.259
• InChiKey: FCNIANADDXBBJC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  吗啉 、 5-[(6,7-dichloro-1-oxo-1,2-dihydropyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 6,7-dichloro-4-(4-fluoro-3-(morpholine-4-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
  参考文献：
  名称：

  Identification and SAR of novel pyrrolo[1,2-a]pyrazin-1(2H)-one derivatives as inhibitors of poly(ADP-ribose) polymerase-1 (PARP-1)

  摘要：

  Herein we describe the discovery of a novel series of pyrrolo[1,2-a]pyrazin-1(2H)-one PARP inhibitors. Optimization led to compounds that display excellent PARP-1 enzyme potency and inhibit the proliferation of BRCA deficient cells in the low double-digit nanomolar range showing excellent selectivity over BRCA proficient cancer cells. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.026

文献信息

• Identification and SAR of novel pyrrolo[1,2-a]pyrazin-1(2H)-one derivatives as inhibitors of poly(ADP-ribose) polymerase-1 (PARP-1)
  作者：Giovanna Pescatore、Danila Branca、Fabrizio Fiore、Olaf Kinzel、Laura Llauger Bufi、Ester Muraglia、Federica Orvieto、Michael Rowley、Carlo Toniatti、Caterina Torrisi、Philip Jones

  DOI：10.1016/j.bmcl.2009.12.026

  日期：2010.2

  Herein we describe the discovery of a novel series of pyrrolo[1,2-a]pyrazin-1(2H)-one PARP inhibitors. Optimization led to compounds that display excellent PARP-1 enzyme potency and inhibit the proliferation of BRCA deficient cells in the low double-digit nanomolar range showing excellent selectivity over BRCA proficient cancer cells. (C) 2009 Elsevier Ltd. All rights reserved.