N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide | 891262-19-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
• CAS: 891262-19-4
• 化学式: C₂₉H₃₉N₅O₃
• 分子量: 505.66
• InChiKey: AEQPPDVWBLMWLL-VWLOTQADSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  37
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  90.6
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide 、 丙基溴化镁 以 乙醚 为溶剂， 生成 (S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxodecyl)piperidine-4-carboxamide
  参考文献：
  名称：

  Optimization of a series of potent and selective ketone histone deacetylase inhibitors

  摘要：

  Histone deacetylase (HDAC) inhibitors offer a promising strategy for cancer therapy and the first generation HDAC inhibitors are currently in the clinic. Herein we describe the optimization of a series of ketone small molecule HDAC inhibitors leading to potent and selective class I HDAC inhibitors with good dog PK. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.09.003
• 作为产物：
  描述：

  (S)-7-(1-methylpiperidine-4-carboxamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanoic acid 、 二甲羟胺盐酸盐 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 生成 N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
  参考文献：
  名称：

  Optimization of a series of potent and selective ketone histone deacetylase inhibitors

  摘要：

  Histone deacetylase (HDAC) inhibitors offer a promising strategy for cancer therapy and the first generation HDAC inhibitors are currently in the clinic. Herein we describe the optimization of a series of ketone small molecule HDAC inhibitors leading to potent and selective class I HDAC inhibitors with good dog PK. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.09.003