3-(acetylamino)-N-[3-(2-oxoacetyl)phenyl]benzamide | 1036386-76-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(acetylamino)-N-[3-(2-oxoacetyl)phenyl]benzamide
• 英文别名: 3-acetamido-N-(3-oxaldehydoylphenyl)benzamide
• CAS: 1036386-76-1
• 化学式: C₁₇H₁₄N₂O₄
• 分子量: 310.309
• InChiKey: MAESUUQMGNAJBP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  92.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-(acetylamino)-N-[3-(2-oxoacetyl)phenyl]benzamide 、 ethyl 1-(4-aminofurazan-3-yl)-5-methyl-1H-[1,2,3]triazole-4-carboxylate 在 溶剂黄146 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  通过动态连接筛选对非肽类蛋白酶抑制剂的抑制片段进行敏感检测和迭代开发。

  摘要：

  A potential anti‐SARS drug has been developed by dynamic ligation screening (DLS), by which nucleophilic fragments are directed to the protein's active site by reversible reaction with an aldehyde inhibitor. Their inhibitory effect is detected by competition with a fluorogenic enzyme substrate. With this concept, low‐affinity fragments binding specifically to the active site are quickly identified in a functional enzyme assay.

  DOI：

  10.1002/anie.200704594
• 作为产物：
  描述：

  3-acetamido-N-[3-(2-hydroxyethyl)phenyl]benzamide 在 二甲基二环氧乙烷 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 3-(acetylamino)-N-[3-(2-oxoacetyl)phenyl]benzamide
  参考文献：
  名称：

  通过动态连接筛选对非肽类蛋白酶抑制剂的抑制片段进行敏感检测和迭代开发。

  摘要：

  A potential anti‐SARS drug has been developed by dynamic ligation screening (DLS), by which nucleophilic fragments are directed to the protein's active site by reversible reaction with an aldehyde inhibitor. Their inhibitory effect is detected by competition with a fluorogenic enzyme substrate. With this concept, low‐affinity fragments binding specifically to the active site are quickly identified in a functional enzyme assay.

  DOI：

  10.1002/anie.200704594

文献信息

• [EN] SITE-DIRECTED HIGH THROUGHPUT SCREENING<br/>[FR] CRIBLAGE HAUT DÉBIT DIRIGÉ
  申请人：FORSCHUNGSVERBUND BERLIN EV

  公开号：WO2009068321A1

  公开（公告）日：2009-06-04

  The present invention relates to the identification of binder compounds for a certain target by a site-directed screening method, whereby the binding of a compound can be detected in a parallel detection assay. The invention also relates to the modification of these compounds as well as the use in a pharmaceutically acceptable form.
• Sensitized Detection of Inhibitory Fragments and Iterative Development of Non-Peptidic Protease Inhibitors by Dynamic Ligation Screening
  作者：Marco Florian Schmidt、Albert Isidro-Llobet、Michael Lisurek、Adeeb El-Dahshan、Jinzhi Tan、Rolf Hilgenfeld、Jörg Rademann

  DOI：10.1002/anie.200704594

  日期：2008.4.14

  A potential anti‐SARS drug has been developed by dynamic ligation screening (DLS), by which nucleophilic fragments are directed to the protein's active site by reversible reaction with an aldehyde inhibitor. Their inhibitory effect is detected by competition with a fluorogenic enzyme substrate. With this concept, low‐affinity fragments binding specifically to the active site are quickly identified in a functional enzyme assay.