methyl (2S)-2-[[2,3-bis(4-methylphenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate | 935293-13-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: methyl (2S)-2-[[2,3-bis(4-methylphenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
• CAS: 935293-13-3
• 化学式: C₃₅H₃₀N₄O₄
• 分子量: 570.648
• InChiKey: OCEYAQKMTRIWRK-HKBQPEDESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  43
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  117
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl (2S)-2-[[2,3-bis(4-methylphenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate 在 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以12%的产率得到(2S)-2-[[2,3-bis(4-methylphenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
  参考文献：
  名称：

  Structure–activity relationship (SAR) studies of quinoxalines as novel HCV NS5B RNA-dependent RNA polymerase inhibitors

  摘要：

  From chemical compound library screening using an HCV NS5B RNA-dependent RNA polymerase enzymatic assay, we identified a substituted quinoxaline hit with an IC50 of 5.5 mu M. A series of substituted quinoxaline amide derivatives were synthesized based on the hit's pharmacophore, and a good structure-activity relationship was observed. Computer modeling analysis was employed to help comprehend the SAR. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.103
• 作为产物：
  描述：

  3,4-二氨基苯甲酸 在 sodium acetate 、 溶剂黄146 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 28.0h， 生成 methyl (2S)-2-[[2,3-bis(4-methylphenyl)quinoxaline-6-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
  参考文献：
  名称：

  Structure–activity relationship (SAR) studies of quinoxalines as novel HCV NS5B RNA-dependent RNA polymerase inhibitors

  摘要：

  From chemical compound library screening using an HCV NS5B RNA-dependent RNA polymerase enzymatic assay, we identified a substituted quinoxaline hit with an IC50 of 5.5 mu M. A series of substituted quinoxaline amide derivatives were synthesized based on the hit's pharmacophore, and a good structure-activity relationship was observed. Computer modeling analysis was employed to help comprehend the SAR. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.103