1-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclohexylurea

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: 1-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclohexylurea
• 化学式: C₁₆H₂₁N₃OS
• 分子量: 303.428
• InChiKey: DXZYYSLDNQPOKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  93.2
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-氨基-3-腈基-4,5,6,7--四氢苯并[B]噻吩 、 环己基异氰酸酯 在 吡啶 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclohexylurea
  参考文献：
  名称：

  N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3

  摘要：

  The identification and exploration of a novel, potent and selective series of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien2-yl)amide inhibitors of JNK2 and JNK3 kinases is described. Compounds 5a and 11a were identified as potent inhibitors of JNK3 (pIC(50) 6.7 and 6.6, respectively), with essentially equal potency against JNK2 (pIC(50) 6.5). Selectivity within the mitogen-activated protein kinase (MAPK) family, against JNK1, p38 alpha and ERK2, was observed for the series. X-ray crystallography of 5e and 8a in JNK3 revealed a unique binding mode, with the 3-cyano substituent forming an H-bond acceptor interaction with the hinge region of the ATP-binding site. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.003