(S)-(4-(4-(4-fluorophenyl)phthalazin-1-yl)-2-methylpiperazin-1-yl)(phenyl)methanone | 1232936-35-4

• 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: (S)-(4-(4-(4-fluorophenyl)phthalazin-1-yl)-2-methylpiperazin-1-yl)(phenyl)methanone
• 英文别名: [(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
• CAS: 1232936-35-4
• 化学式: C₂₆H₂₃FN₄O
• 分子量: 426.493
• InChiKey: PVYKZONRWRBEFD-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  49.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (S)-1-(4-fluorophenyl)-4-(3-methylpiperazin-1-yl)phthalazine 、 苯甲酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-(4-(4-(4-fluorophenyl)phthalazin-1-yl)-2-methylpiperazin-1-yl)(phenyl)methanone
  参考文献：
  名称：

  Design of 1-piperazinyl-4-arylphthalazines as potent Smoothened antagonists

  摘要：

  The Hedgehog (Hh) signaling pathway regulates cell proliferation and differentiation in developing tissues, and abnormal activation of the Hh pathway has been linked to several tumor subsets. As a transducer of Hh signaling, the GPCR-like protein Smoothened (Smo) is a promising target for disruption of unregulated Hh signaling. A series of 1-amino-4-arylphthalazines was developed as potent and orally bioavailable inhibitors of Smo. A representative compound from this class demonstrated significant tumor volume reduction in a mouse medulloblastoma model. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.110