4-Methylsulfanyl-benzoic acid 2-(4-fluoro-phenyl)-2-oxo-1-pyridin-4-yl-ethyl ester | 166895-21-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-Methylsulfanyl-benzoic acid 2-(4-fluoro-phenyl)-2-oxo-1-pyridin-4-yl-ethyl ester
• CAS: 166895-21-2
• 化学式: C₂₁H₁₆FNO₃S
• 分子量: 381.427
• InChiKey: RUGSMZIGMSAQRP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.72
• 重原子数：
  27.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  56.26
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-Methylsulfanyl-benzoic acid 2-(4-fluoro-phenyl)-2-oxo-1-pyridin-4-yl-ethyl ester 在 ammonium acetate 作用下， 反应 3.0h， 以40%的产率得到4-(4-fluorophenyl)-2-(4methylthiophenyl)-5-(pyridin-4-yl)oxazole
  参考文献：
  名称：

  Substituted Imidazoles as Glucagon Receptor Antagonists

  摘要：

  A modestly active, nonselective triarylimidazole lead was optimized for binding affinity with the human glucagon receptor. This led to the identification of a 2- and/or 4-alkyl or alkyloxy substituent on the imidazole C4-aryl group as a structural determinant for significant enhancement in binding with the glucagon receptor (e.g., 41, IC50 = 0.053 muM) and selectivity (> 1000x) over p38 MAP kinase in this class of compounds. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00498-x
• 作为产物：
  描述：

  4-氟-n-甲氧基-n-甲基苯甲酰胺 在 四丁基氟化铵 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 生成 4-Methylsulfanyl-benzoic acid 2-(4-fluoro-phenyl)-2-oxo-1-pyridin-4-yl-ethyl ester
  参考文献：
  名称：

  Substituted Imidazoles as Glucagon Receptor Antagonists

  摘要：

  A modestly active, nonselective triarylimidazole lead was optimized for binding affinity with the human glucagon receptor. This led to the identification of a 2- and/or 4-alkyl or alkyloxy substituent on the imidazole C4-aryl group as a structural determinant for significant enhancement in binding with the glucagon receptor (e.g., 41, IC50 = 0.053 muM) and selectivity (> 1000x) over p38 MAP kinase in this class of compounds. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00498-x