methyl (S)-3-(4-(1-(3-ethoxyphenyl)-2-(p-tolyl)-1H-imidazole-4-carbonyl)-3-((3-methylureido)methyl)piperazin-1-yl)-1-naphthoate | 1127890-45-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: methyl (S)-3-(4-(1-(3-ethoxyphenyl)-2-(p-tolyl)-1H-imidazole-4-carbonyl)-3-((3-methylureido)methyl)piperazin-1-yl)-1-naphthoate
• CAS: 1127890-45-2
• 化学式: C₃₈H₄₀N₆O₅
• 分子量: 660.773
• InChiKey: MWGNDYKEJQIHSO-PMERELPUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.45
• 重原子数：
  49.0
• 可旋转键数：
  9.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  118.03
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  methyl (S)-3-(4-(1-(3-ethoxyphenyl)-2-(p-tolyl)-1H-imidazole-4-carbonyl)-3-((3-methylureido)methyl)piperazin-1-yl)-1-naphthoate 在 甲醇 、 lithium hydroxide 、 水 作用下， 以 四氢呋喃 为溶剂， 生成 3-((S)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-3-((3-methylureido)methyl)piperazin-1-yl)-1-naphthoic acid
  参考文献：
  名称：

  2-Substituted piperazine-derived imidazole carboxamides as potent and selective CCK1R agonists for the treatment of obesity

  摘要：

  The discovery and structure-activity relationship of 1,2-diarylimidazole piperazine carboxamides bearing polar side chains as potent and selective cholecystokinin 1 receptor (CCK1R) agonists are described. Optimization of this series resulted in the discovery of isopropyl carboxamide 40, a CCK1R agonist with sub-nanomolar functional and binding activity as well as excellent potency in a mouse overnight food intake reduction assay. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.083
• 作为产物：
  描述：

  三光气 、 methyl (S)-3-(3-(aminomethyl)-4-(1-(3-ethoxyphenyl)-2-(p-tolyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoate 、 甲胺 以 二氯甲烷 为溶剂， 以80%的产率得到methyl (S)-3-(4-(1-(3-ethoxyphenyl)-2-(p-tolyl)-1H-imidazole-4-carbonyl)-3-((3-methylureido)methyl)piperazin-1-yl)-1-naphthoate
  参考文献：
  名称：

  2-Substituted piperazine-derived imidazole carboxamides as potent and selective CCK1R agonists for the treatment of obesity

  摘要：

  The discovery and structure-activity relationship of 1,2-diarylimidazole piperazine carboxamides bearing polar side chains as potent and selective cholecystokinin 1 receptor (CCK1R) agonists are described. Optimization of this series resulted in the discovery of isopropyl carboxamide 40, a CCK1R agonist with sub-nanomolar functional and binding activity as well as excellent potency in a mouse overnight food intake reduction assay. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.083