2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide | 1024583-64-9

• 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: 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
• CAS: 1024583-64-9
• 化学式: C₃₁H₃₂F₃N₇O₃S
• 分子量: 639.701
• InChiKey: YWUVWFGRGVDWGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  45
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  147
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  3-(4-methyl-piperazin-1-yl)-5-trifluoromethyl-benzoic acid 、 2-(3-ethyl-ureido)-benzothiazole-6-carboxylic acid (5-amino-2-methyl-phenyl)-amide 在 三乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
  参考文献：
  名称：

  Discovery of 2-amino-6-carboxamidobenzothiazoles as potent Lck inhibitors

  摘要：

  A novel series of 2-amino-6-carboxamidobenzothiazole was discovered to have potent Lck inhibitory properties. A highly efficient chemistry was developed. Also described are the detailed SAR study and the BaF3 cell line profiling for this series. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.079

文献信息

• Discovery of 2-amino-6-carboxamidobenzothiazoles as potent Lck inhibitors
  作者：Shenlin Huang、Zuosheng Liu、Shin-Shay Tian、Mark Sandberg、Tracy A. Spalding、Russell Romeo、Maya Iskandar、Zhiliang Wang、Donald Karanewsky、Yun He

  DOI：10.1016/j.bmcl.2008.02.079

  日期：2008.4

  A novel series of 2-amino-6-carboxamidobenzothiazole was discovered to have potent Lck inhibitory properties. A highly efficient chemistry was developed. Also described are the detailed SAR study and the BaF3 cell line profiling for this series. (C) 2008 Elsevier Ltd. All rights reserved.