3-cyclohexyl-2-phenylquinoxaline-6-carboxylic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 3-cyclohexyl-2-phenylquinoxaline-6-carboxylic acid
• 化学式: C₂₁H₂₀N₂O₂
• 分子量: 332.402
• InChiKey: APVRZWONNJATNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  63.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3,4-二氨基苯甲酸 、 1-环己基-2-苯基-1,2-乙二酮 在 sodium acetate 、 溶剂黄146 作用下， 反应 3.0h， 生成 2-cyclohexyl-3-phenylquinoxaline-6-carboxylic acid 、 3-cyclohexyl-2-phenylquinoxaline-6-carboxylic 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

文献信息

• US7189724B2
  申请人：——

  公开号：US7189724B2

  公开（公告）日：2007-03-13
• Structure–activity relationship (SAR) studies of quinoxalines as novel HCV NS5B RNA-dependent RNA polymerase inhibitors
  作者：Frank Rong、Suetying Chow、Shunqi Yan、Gary Larson、Zhi Hong、Jim Wu

  DOI：10.1016/j.bmcl.2006.12.103

  日期：2007.3

  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.