5-fluoro-2-(4-(1-methylazetidine-3-carboxamido)phenyl)-2H-indazole-7-carboxamide | 952478-54-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-fluoro-2-(4-(1-methylazetidine-3-carboxamido)phenyl)-2H-indazole-7-carboxamide
• 英文别名: 5-fluoro-2-[4-[(1-methylazetidine-3-carbonyl)amino]phenyl]indazole-7-carboxamide
• CAS: 952478-54-5
• 化学式: C₁₉H₁₈FN₅O₂
• 分子量: 367.383
• InChiKey: JQHFHQQWFDGVTF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  93.2
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  在 氨 作用下， 以 甲醇 为溶剂， 以100%的产率得到5-fluoro-2-(4-(1-methylazetidine-3-carboxamido)phenyl)-2H-indazole-7-carboxamide
  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