4-(1-(5-(6-bromo-3H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethyllbenzoyl)piperidin-4-yl)benzonitrile | 1415387-42-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(1-(5-(6-bromo-3H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethyllbenzoyl)piperidin-4-yl)benzonitrile
• CAS: 1415387-42-6
• 化学式: C₂₇H₂₄BrN₅O
• 分子量: 514.424
• InChiKey: VTEMXQJSUDYABH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  34.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  85.67
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-(1-(5-(6-bromo-3H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethyllbenzoyl)piperidin-4-yl)benzonitrile 、 sodium methansulfinate 在 copper(I) trifluoromethanesulfonate benzene 、 (1R,2R)-1,2-diaminocyclohexane 作用下， 以 二甲基亚砜 为溶剂， 以16%的产率得到4-(1-(2,4-dimethyl-5-(6-(methylsulfonyl)-3H-imidazo[4,5-b]pyridin-2-yl)benzoyl)piperidin-4-yl)benzonitrile
  参考文献：
  名称：

  Imidazopyridine-Based Fatty Acid Synthase Inhibitors That Show Anti-HCV Activity and in Vivo Target Modulation

  摘要：

  Potent imidazopyridine-based inhibitors of fatty acid synthase (FASN) are described. The compounds are shown to have antiviral (HCV replicon) activities that track with their biochemical activities. The most potent analogue (compound 19) also inhibits rat FASN and inhibits de novo palmitate synthesis in vitro (cell-based) as well as in vivo.

  DOI：

  10.1021/ml300335r
• 作为产物：
  描述：

  4-哌啶-4-基苯腈 在 ammonium acetate 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-(1-(5-(6-bromo-3H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethyllbenzoyl)piperidin-4-yl)benzonitrile
  参考文献：
  名称：

  Imidazopyridine-Based Fatty Acid Synthase Inhibitors That Show Anti-HCV Activity and in Vivo Target Modulation

  摘要：

  Potent imidazopyridine-based inhibitors of fatty acid synthase (FASN) are described. The compounds are shown to have antiviral (HCV replicon) activities that track with their biochemical activities. The most potent analogue (compound 19) also inhibits rat FASN and inhibits de novo palmitate synthesis in vitro (cell-based) as well as in vivo.

  DOI：

  10.1021/ml300335r