4-[5-(4-bromophenyl)-3-(4-methylphenylmethyl)pyrazol-1-yl]benzenesulfonamide | 1314236-16-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-[5-(4-bromophenyl)-3-(4-methylphenylmethyl)pyrazol-1-yl]benzenesulfonamide
• 英文别名: 4-[5-(4-Bromophenyl)-3-[(4-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
• CAS: 1314236-16-2
• 化学式: C₂₃H₂₀BrN₃O₂S
• 分子量: 482.401
• InChiKey: SLCXRNIJMGDJRO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  86.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 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 、 乙醇 为溶剂， 反应 48.5h， 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

文献信息

• PYRAZOLE DERIVATIVES AS INHIBITORS OF STAT3
  申请人：Mayo Foundation for Medical Education and Research

  公开号：US20180002290A1

  公开（公告）日：2018-01-04

  Compositions that modulate the activity of signal transducer and activator of transcription-3 (STAT3) activity as well as their methods of use, such as treatment and imaging are provided. Compositions contain small molecules such as substituted pyrazoles and are useful in treatment of diseases related to the activity of STAT3 including, for example, cancer and other diseases.
• 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)
  作者：Huameng Li、Aiguo Liu、Zhenjiang Zhao、Yufang Xu、Jiayuh Lin、David Jou、Chenglong Li

  DOI：10.1021/jm101330h

  日期：2011.8.11

  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.