2-(4-乙酰氨基苯甲酰基)苯甲酸 | 51251-30-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-(4-乙酰氨基苯甲酰基)苯甲酸
• 英文名称: 2-(4-acetamidobenzoyl)benzoic acid
• 英文别名: 2-(4-acetylamino-benzoyl)-benzoic acid；2-(4-Acetylamino-benzoyl)-benzoesaeure；2-(4-Acetamino-benzoyl)-benzoesaeure；4'-Acetamino-2-carboxy-benzophenon
• CAS: 51251-30-0
• 化学式: C₁₆H₁₃NO₄
• 分子量: 283.284
• InChiKey: ZQNRFBWQOBVRDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  83.5
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2924299090

反应信息

• 作为反应物：
  描述：

  2-(4-乙酰氨基苯甲酰基)苯甲酸 在 盐酸 、 水 作用下， 反应 6.0h， 以72%的产率得到2-(4-氨基苯甲酰基)苯甲酸
  参考文献：
  名称：

  Molecular modeling based approach, synthesis and in vitro assay to new indole inhibitors of hepatitis C NS3/4A serine protease

  摘要：

  In an attempt to identify potential HCV NS3 protease inhibitors lead compounds, a series of novel indoles (10a-g) was designed. Molecular modeling study, including fitting to a 3D-pharmacophore model of the designed molecules (10a-g), with HCV NS3 protease hypothesis using CATALYST program was fulfilled. Also, the molecular docking into the NS3 active site was examined using Discovery Studio 2.5 software. Several compounds showed significant high simulation docking score and fit values. The designed compounds with high docking score and fit values were synthesized and biologically evaluated in vitro using an NS3 protease binding assay. It appears that most of the tested compounds reveal promising inhibitory activity against NS3 protease. Of these, compounds 10a and 10b demonstrated potent HCV NS3 protease inhibitors with IC50 values of 9 and 12 mu g/mL, respectively. The experimental serine protease inhibitor activities of compounds 10a-g were consistent with their molecular modeling results. Inhibitors from this class have promising characteristics for further development as anti-HCV agents. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.11.017
• 作为产物：
  描述：

  苯酐 、 N-乙酰苯胺 生成 2-(4-乙酰氨基苯甲酰基)苯甲酸
  参考文献：
  名称：

  Tsunoda, 1956, vol. 7, p. 19

  摘要：

  DOI：

文献信息

• Substitution products of amino benzoyl ortho benzoic acid and process of preparing the same
  申请人：DU PONT

  公开号：US01892890A1

  公开（公告）日：1933-01-03
• US4058529A
  申请人：——

  公开号：US4058529A

  公开（公告）日：1977-11-15
• Molecular modeling based approach, synthesis and in vitro assay to new indole inhibitors of hepatitis C NS3/4A serine protease
  作者：Nasser S.M. Ismail、Masao Hattori

  DOI：10.1016/j.bmc.2010.11.017

  日期：2011.1

  In an attempt to identify potential HCV NS3 protease inhibitors lead compounds, a series of novel indoles (10a-g) was designed. Molecular modeling study, including fitting to a 3D-pharmacophore model of the designed molecules (10a-g), with HCV NS3 protease hypothesis using CATALYST program was fulfilled. Also, the molecular docking into the NS3 active site was examined using Discovery Studio 2.5 software. Several compounds showed significant high simulation docking score and fit values. The designed compounds with high docking score and fit values were synthesized and biologically evaluated in vitro using an NS3 protease binding assay. It appears that most of the tested compounds reveal promising inhibitory activity against NS3 protease. Of these, compounds 10a and 10b demonstrated potent HCV NS3 protease inhibitors with IC50 values of 9 and 12 mu g/mL, respectively. The experimental serine protease inhibitor activities of compounds 10a-g were consistent with their molecular modeling results. Inhibitors from this class have promising characteristics for further development as anti-HCV agents. (C) 2010 Elsevier Ltd. All rights reserved.
• Tsunoda, 1956, vol. 7, p. 19
  作者：Tsunoda

  DOI：——

  日期：——