4-(3-(4-cyanophenyl)thioureido)-N-(5-methylisoxazol-3-yl)benzenesulfonamide | 1238148-39-4

• 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: 4-(3-(4-cyanophenyl)thioureido)-N-(5-methylisoxazol-3-yl)benzenesulfonamide
• 英文别名: 1-(4-cyanophenyl)-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
• CAS: 1238148-39-4
• 化学式: C₁₈H₁₅N₅O₃S₂
• 分子量: 413.481
• InChiKey: OUABWDYKXYDBLY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  161
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  对氨基苯腈 在 三乙烯二胺 、 二硫化碳 作用下， 以 乙醇 为溶剂， 反应 36.0h， 生成 4-(3-(4-cyanophenyl)thioureido)-N-(5-methylisoxazol-3-yl)benzenesulfonamide
  参考文献：
  名称：

  Structure-Activity Relationships (SAR) Research of Thiourea Derivatives as Dual Inhibitors Targeting both HIV-1 Capsid and Human Cyclophilin A

  摘要：

  HIV‐1 capsid (CA) and human cyclophilin A (CypA) play important roles in HIV‐1 assembly and disassembly processes, which are critical in HIV‐1 replication. Based on the discovery of thiourea derivatives targeting both of the two proteins and indicating effective inhibitory activities in our group, we designed and synthesized a new class of thiourea derivatives. Their abilities to bind to capsid and cyclophilin A were determined by ultraviolet spectroscopic analysis, fluorescence binding affinity, and PPIase inhibition assay. Furthermore, the newly synthesized compounds were tested for their antiviral activities and cytotoxicities using CEM cells. According to the biological evaluation and subsequent molecular docking analyses, we studied the structure–activity relationships of thiourea derivatives. Three optimal compounds (K17, K24, K25) based on the achieved structure–activity relationships would be the basis for future optimization.

  DOI：

  10.1111/j.1747-0285.2010.00981.x