3-amino-N-[cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide | 1256750-39-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 3-amino-N-[cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide
• CAS: 1256750-39-6
• 化学式: C₂₆H₂₂FN₃O
• 分子量: 411.479
• InChiKey: ZKGNLARKIMWKFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  68
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-amino-N-[cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide 生成 GSK172981 、 3-amino-N-[(R)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide
  参考文献：
  名称：

  New quinoline NK3 receptor antagonists with CNS activity

  摘要：

  Lead optimisation starting from the previously reported selective quinoline NK3 receptor antagonists tal-netant 2 (SB-223412) and 3 (SB-222200) led to the identification of 3-aminoquinoline NK3 antagonist 10 (GSK172981) with excellent CNS penetration. Investigation of a structurally related series of sulfonamides with reduced lipophilicity led to the discovery of 20 (GSK256471). Both 10 and 20 are high affinity, potent NK3 receptor antagonists which despite having different degrees of CNS penetration produced excellent NK3 receptor occupancy in an ex vivo binding study in gerbil cortex. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.005