(S)-N-(1-hydrazineyl-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-4-methoxybenzamide | 1220697-24-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-N-(1-hydrazineyl-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-4-methoxybenzamide
• CAS: 1220697-24-4
• 化学式: C₁₄H₁₇N₅O₃
• 分子量: 303.321
• InChiKey: KOYLPWAYLWJMJV-LBPRGKRZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.25
• 重原子数：
  22.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  122.13
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (S)-N-(1-hydrazineyl-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-4-methoxybenzamide 、 对硝基苯甲醛 以 甲醇 为溶剂， 生成 (S,E)-N-(3-(1H-imidazol-4-yl)-1-(2-(4-nitrobenzylidene)hydrazinyl)-1-oxopropan-2-yl)-4-methoxybenzamide
  参考文献：
  名称：

  SAR and molecular mechanism study of novel acylhydrazone compounds targeting HIV-1 CA

  摘要：

  We synthesized a series of acylhydrazone compounds bearing naturally occurring amino acids' side chains as HIV assembly inhibitors. Biological evaluation indicated that the compounds had anti-SIV and capsid assembly inhibitory activities. The structure-activity relationship (SAR) study showed that compounds bearing proper aromatic side chains had potential antiviral activities. The molecular modeling experiments revealed the molecular mechanism that they could bind to CA in the same manner as CAP-1 and occupy two more grooves. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2010.02.003
• 作为产物：
  描述：

  methyl (4-methoxybenzoyl)-L-histidinate 在 一水合肼 作用下， 以 乙醇 为溶剂， 生成 (S)-N-(1-hydrazineyl-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-4-methoxybenzamide
  参考文献：
  名称：

  SAR and molecular mechanism study of novel acylhydrazone compounds targeting HIV-1 CA

  摘要：

  We synthesized a series of acylhydrazone compounds bearing naturally occurring amino acids' side chains as HIV assembly inhibitors. Biological evaluation indicated that the compounds had anti-SIV and capsid assembly inhibitory activities. The structure-activity relationship (SAR) study showed that compounds bearing proper aromatic side chains had potential antiviral activities. The molecular modeling experiments revealed the molecular mechanism that they could bind to CA in the same manner as CAP-1 and occupy two more grooves. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2010.02.003