3-(3-sulfamoylphenyl)-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide | 1338794-20-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(3-sulfamoylphenyl)-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
• 英文别名: 3-(3-sulfamoylphenyl)-N-(thiophen-2-ylmethyl)-1H-indazol-5-carboxamide
• CAS: 1338794-20-9
• 化学式: C₁₉H₁₆N₄O₃S₂
• 分子量: 412.493
• InChiKey: FCXXPMCZELBWRA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  155
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-碘-5-吲唑羧酸甲酯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 sodium carbonate 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 3.0h， 生成 3-(3-sulfamoylphenyl)-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
  参考文献：
  名称：

  Discovery of inhibitors of the mitotic kinase TTK based on N-(3-(3-sulfamoylphenyl)-1H-indazol-5-yl)-acetamides and carboxamides

  摘要：

  TTK kinase was identified by in-house siRNA screen and pursued as a tractable, novel target for cancer treatment. A screening campaign and systematic optimization, supported by computer modeling led to an indazole core with key sulfamoylphenyl and acetamido moieties at positions 3 and 5, respectively, establishing a novel chemical class culminating in identification of 72 (CFI-400936). This potent inhibitor of TTK (IC50=3.6nM) demonstrated good activity in cell based assay and selectivity against a panel of human kinases. A co-complex TTK X-ray crystal structure and results of a xenograft study with TTK inhibitors from this class are described.

  DOI：

  10.1016/j.bmc.2014.06.027

文献信息

• [EN] KINASE INHIBITORS AND METHOD OF TREATING CANCER WITH SAME<br/>[FR] INHIBITEURS DE KINASES ET PROCÉDÉ DE TRAITEMENT DU CANCER UTILISANT CEUX-CI
  申请人：UNIV HEALTH NETWORK

  公开号：WO2011123937A1

  公开（公告）日：2011-10-13

  The present teachings provide a compound represented by Strutural Formula (I): or a pharmaceutically acceptable salt thereof. Also described are a pharmaceutical composition and method of use thereof.

  本教学提供了一种由结构式(I)表示的化合物，或其药用可接受的盐。还描述了一种药物组合物及其使用方法。