cyclopropyl(thiophen-3-yl)methanamine | 1270515-21-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: cyclopropyl(thiophen-3-yl)methanamine
• 英文别名: (R)-cyclopropyl(thiophen-3-yl)methanamine
• CAS: 1270515-21-3
• 化学式: C₈H₁₁NS
• 分子量: 153.248
• InChiKey: RTJOKJQZRHAKNL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  54.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  cyclopropyl(thiophen-3-yl)methanamine 、 3-(3-sulfamoylphenyl)-1H-indazole-5-carboxylic acid 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以48%的产率得到N-(cyclopropyl(thiophen-3-yl)methyl)-3-(3-sulfamoylphenyl)-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
• 作为产物：
  描述：

  环丙基(3-噻吩基)甲酮 在 ammonium acetate 、 sodium cyanoborohydride 、 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 16.17h， 以91%的产率得到cyclopropyl(thiophen-3-yl)methanamine
  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。
• [EN] KINASE INHIBITORS AND METHOD OF TREATING CANCER WITH SAME<br/>[FR] INHIBITEURS DE KINASE ET MÉTHODE DE TRAITEMENT DU CANCER À L'AIDE DE CEUX-CI
  申请人：UNIV HEALTH NETWORK

  公开号：WO2014056083A1

  公开（公告）日：2014-04-17

  The invention is a compound represented by Structural Formula (I) or a pharmaceutically acceptable salt thereof. Values for the variables are provided herein. Also included is a pharmaceutical composition comprising the compound represented by Structural Formula (I) and a pharmaceutically acceptable carrier or diluent and methods of treating a subject with cancer with the compound of Structural Formula (I).

  该发明是由结构式（I）表示的化合物或其药学上可接受的盐。这里提供了变量的值。还包括一种含有由结构式（I）表示的化合物和药学上可接受的载体或稀释剂的药物组合物，以及使用结构式（I）的化合物治疗癌症患者的方法。