Methyl 2,4-difluoro-3-formylbenzoate | 1266114-16-2

• 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: Methyl 2,4-difluoro-3-formylbenzoate
• 英文别名: methyl 2,4-difluoro-3-formylbenzoate
• CAS: 1266114-16-2
• 化学式: C₉H₆F₂O₃
• 分子量: 200.142
• InChiKey: XPIHQARFNUDJSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Methyl 2,4-difluoro-3-formylbenzoate 、 4-氨基-N-甲基苄胺 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and biological evaluation of substituted 2-phenyl-2H-indazole-7-carboxamides as potent poly(ADP-ribose) polymerase (PARP) inhibitors

  摘要：

  A potent series of substituted 2-phenyl-2H-indazole-7-carboxamides were synthesized and evaluated as inhibitors of poly (ADP-ribose) polymerase (PARP). This extensive SAR exploration culminated with the identification of substituted 5-fluoro-2-phenyl-2H-indazole-7-carboxamide analog 48 which displayed excellent PARP enzyme inhibition with IC(50) = 4 nM, inhibited proliferation of cancer cell lines deficient in BRCA-1 with CC(50) = 42 nM and showed encouraging pharmacokinetic properties in rats compared to the lead 6. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.127

文献信息

• Synthesis and biological evaluation of substituted 2-phenyl-2H-indazole-7-carboxamides as potent poly(ADP-ribose) polymerase (PARP) inhibitors
  作者：Rita Scarpelli、Julia K. Boueres、Mauro Cerretani、Federica Ferrigno、Jesus M. Ontoria、Michael Rowley、Carsten Schultz-Fademrecht、Carlo Toniatti、Philip Jones

  DOI：10.1016/j.bmcl.2009.11.127

  日期：2010.1

  A potent series of substituted 2-phenyl-2H-indazole-7-carboxamides were synthesized and evaluated as inhibitors of poly (ADP-ribose) polymerase (PARP). This extensive SAR exploration culminated with the identification of substituted 5-fluoro-2-phenyl-2H-indazole-7-carboxamide analog 48 which displayed excellent PARP enzyme inhibition with IC(50) = 4 nM, inhibited proliferation of cancer cell lines deficient in BRCA-1 with CC(50) = 42 nM and showed encouraging pharmacokinetic properties in rats compared to the lead 6. (C) 2009 Elsevier Ltd. All rights reserved.