(R)-4-(4-(4-benzoyl-2-methylpiperazin-1-yl)phthalazin-1-yl)benzoic acid | 1245773-21-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: (R)-4-(4-(4-benzoyl-2-methylpiperazin-1-yl)phthalazin-1-yl)benzoic acid
• 英文别名: 4-[4-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]phthalazin-1-yl]benzoic acid
• CAS: 1245773-21-0
• 化学式: C₂₇H₂₄N₄O₃
• 分子量: 452.513
• InChiKey: ZYXQNFFWVWSSOK-GOSISDBHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  34
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  86.6
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (R)-(4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl)(phenyl)methanone 、 4-羧基苯硼酸 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 甲苯 为溶剂， 生成 (R)-4-(4-(4-benzoyl-2-methylpiperazin-1-yl)phthalazin-1-yl)benzoic acid
  参考文献：
  名称：

  Addressing PXR liabilities of phthalazine-based hedgehog/smoothened antagonists using novel pyridopyridazines

  摘要：

  Pyridopyridazine antagonists of the hedgehog signaling pathway are described. Designed to optimize our previously described phthalazine smoothened antagonists, a representative compound eliminates a PXR liability while retaining potency and in vitro metabolic stability. Moreover, the compound has improved efficacy in a hedgehog/smoothened signaling mouse pharmacodynamic model. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.006