(1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]propane-1,3-dione) | 1314236-30-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]propane-1,3-dione)
• 英文别名: 1-(4-Bromophenyl)-4-(4-methylphenyl)butane-1,3-dione
• CAS: 1314236-30-0
• 化学式: C₁₇H₁₅BrO₂
• 分子量: 331.209
• InChiKey: DNVSBEZGDIDYDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]propane-1,3-dione) 、 4-磺酰胺基苯肼盐酸盐 以 乙醇 为溶剂， 生成 4-[5-(4-bromophenyl)-3-(4-methylphenylmethyl)pyrazol-1-yl]benzenesulfonamide
  参考文献：
  名称：

  Fragment-Based Drug Design and Drug Repositioning Using Multiple Ligand Simultaneous Docking (MLSD): Identifying Celecoxib and Template Compounds as Novel Inhibitors of Signal Transducer and Activator of Transcription 3 (STAT3)

  摘要：

  We describe a novel method of drug discovery using MLSD and drug repositioning with cancer target STAT3 being used as a test case. Multiple drug scaffolds were simultaneously docked into hot spots of STAT3 by MLSD, followed by tethering to generate virtual template compounds. Similarity search of virtual hits on drug database identified celecoxib as a novel inhibitor of STAT3. Furthermore, we designed two novel lead inhibitors based on one of the lead templates and celecoxib.

  DOI：

  10.1021/jm101330h
• 作为产物：
  描述：

  对甲苯基乙酸甲酯 、 4-溴苯乙酮 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 48.5h， 生成 (1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]propane-1,3-dione)
  参考文献：
  名称：

  Fragment-Based Drug Design and Drug Repositioning Using Multiple Ligand Simultaneous Docking (MLSD): Identifying Celecoxib and Template Compounds as Novel Inhibitors of Signal Transducer and Activator of Transcription 3 (STAT3)

  摘要：

  We describe a novel method of drug discovery using MLSD and drug repositioning with cancer target STAT3 being used as a test case. Multiple drug scaffolds were simultaneously docked into hot spots of STAT3 by MLSD, followed by tethering to generate virtual template compounds. Similarity search of virtual hits on drug database identified celecoxib as a novel inhibitor of STAT3. Furthermore, we designed two novel lead inhibitors based on one of the lead templates and celecoxib.

  DOI：

  10.1021/jm101330h