2-[2-(3-Methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one | 1000814-39-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 2-[2-(3-Methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
• CAS: 1000814-39-0
• 化学式: C₂₀H₂₀N₂O₃
• 分子量: 336.39
• InChiKey: DCGBIYGHABWOMG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-甲氧基苯乙酸 、 2,3,9,9a-tetrahydro-1H-benzo<1,7>naphthyridin-7(8H)-one 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 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 2-[2-(3-Methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
  参考文献：
  名称：

  Discovery and SAR of novel, potent and selective hexahydrobenzonaphthyridinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1)

  摘要：

  A novel hexahydrobenzonaphthyridinone PARP-1 pharmacophore is reported, subsequent SAR exploration around this scaffold led to selective PARP-1 inhibitors with low nanomolar enzyme potency, displaying good cellular activity and promising rat PK properties. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.002

文献信息

• Discovery and SAR of novel, potent and selective hexahydrobenzonaphthyridinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1)
  作者：Caterina Torrisi、Monica Bisbocci、Raffaele Ingenito、Jesus M. Ontoria、Michael Rowley、Carsten Schultz-Fademrecht、Carlo Toniatti、Philip Jones

  DOI：10.1016/j.bmcl.2009.12.002

  日期：2010.1

  A novel hexahydrobenzonaphthyridinone PARP-1 pharmacophore is reported, subsequent SAR exploration around this scaffold led to selective PARP-1 inhibitors with low nanomolar enzyme potency, displaying good cellular activity and promising rat PK properties. (C) 2009 Elsevier Ltd. All rights reserved.