Methyl 5-CYANO-2-{[3-(MORPHOLIN-4-YLSULFONYL) BENZOYL] AMINO} benzoate | 666859-66-1

• 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: Methyl 5-CYANO-2-{[3-(MORPHOLIN-4-YLSULFONYL) BENZOYL] AMINO} benzoate
• 英文别名: Methyl-5-cyano-2-{[3-(morpholin-4yl-sulfonyl)benzoyl]amino)benzoate；methyl 5-cyano-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
• CAS: 666859-66-1
• 化学式: C₂₀H₁₉N₃O₆S
• 分子量: 429.453
• InChiKey: JVRBHBYNVFSSKT-UHFFFAOYSA-N

物化性质

• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  134
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Methyl 5-CYANO-2-{[3-(MORPHOLIN-4-YLSULFONYL) BENZOYL] AMINO} benzoate 在 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 12.0h， 以82%的产率得到5-cyano-2-{[3-(morpholin-4-ylsulfonyl)benzoyl]amino}benzoic acid
  参考文献：
  名称：

  [EN] ANTIBACTERIAL AGENTS
  [FR] AGENTS ANTIBACTERIENS

  摘要：

  公开号：

  WO2004018414A3
• 作为产物：
  描述：

  吗啉 、 methyl 2-{[3-(chlorosulfonyl)benzoyl]amino}-5-cyanobenzoate 在 三乙胺 作用下， 以 氯仿 为溶剂， 反应 12.0h， 以87%的产率得到Methyl 5-CYANO-2-{[3-(MORPHOLIN-4-YLSULFONYL) BENZOYL] AMINO} benzoate
  参考文献：
  名称：

  [EN] ANTIBACTERIAL AGENTS
  [FR] AGENTS ANTIBACTERIENS

  摘要：

  公开号：

  WO2004018414A3

文献信息

• Antibacterial agents
  申请人：Thorarensen Atli

  公开号：US20050113450A1

  公开（公告）日：2005-05-26

  The present invention relates to antibacterial agents that are useful for sterilization, sanitation, antisepsis, and disinfection

  本发明涉及用于杀菌、卫生、消毒和消毒的抗菌剂。
• Antibacterial benzoic acid derivatives
  申请人：——

  公开号：US20040142981A1

  公开（公告）日：2004-07-22

  The present invention relates to antibacterial agents that are useful for sterilization, sanitation, antisepsis, disinfection, and treatment of antibacterial infections in mammals.

  本发明涉及一种抗菌剂，可用于哺乳动物的消毒、卫生、消毒、抗菌感染的治疗。
• [EN] ANTIBACTERIAL BENZOIC ACID DERIVATIVES<br/>[FR] DERIVES D'ACIDE BENZOIQUE ANTIBACTERIENS
  申请人：UPJOHN CO

  公开号：WO2004018461A3

  公开（公告）日：2004-08-26
• Correlation of carboxylic acid pKa to protein binding and antibacterial activity of a novel class of bacterial translation inhibitors
  作者：Cory M. Stiff、Min Zhong、Ronald W. Sarver、Hua Gao、Andrea M. Ho、Michael T. Sweeney、Gary E. Zurenko、Donna L. Romero

  DOI：10.1016/j.bmcl.2007.05.006

  日期：2007.10

  Previously we reported the discovery and initial optimization of a novel anthranilic acid derived class of antibacterial agents which suffered from extensive protein binding. This report describes efforts directed toward understanding the relationship of the acidity of the carboxylic acid with the extent of protein binding. The pK(a) of the acid was modified via the synthesis of a number of anthranilic acid analogs which vary the aromatic ring substituent at the 4-position. The pK(a) and HSA binding constants have been determined for each of the analogs. Our results indicate a correlation between pK(a) and HSA K-d. The physical properties and antibacterial activities will be discussed as well as how these results help address the protein binding issue with this series of compounds. (C) 2007 Published by Elsevier Ltd.