N-{3-(4-amino-5-mercapto-4H-[1,2,4]triazol-3-ylmethylsulfanyl)-5-[2-(2-chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-[1,2,4]triazol-4-yl}-benzamide | 1310547-71-7

• 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: N-{3-(4-amino-5-mercapto-4H-[1,2,4]triazol-3-ylmethylsulfanyl)-5-[2-(2-chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-[1,2,4]triazol-4-yl}-benzamide
• 英文别名: N-[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide
• CAS: 1310547-71-7
• 化学式: C₂₃H₂₄ClN₉O₂S₃
• 分子量: 590.154
• InChiKey: HWOIBAJLKAFXNU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  38
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  228
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  potassium;N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate 在 aluminum oxide 、 一水合肼 、 potassium hydroxide 、 sodium hydroxide 作用下， 反应 16.0h， 生成 N-{3-(4-amino-5-mercapto-4H-[1,2,4]triazol-3-ylmethylsulfanyl)-5-[2-(2-chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-[1,2,4]triazol-4-yl}-benzamide
  参考文献：
  名称：

  Studying synergism of methyl linked cyclohexyl thiophenes with triazole: Synthesis and their cdk5/p25 inhibition activity

  摘要：

  A novel clubbed triazolyl thiophene series of cdk5/p25 inhibitors, potentially useful for the treatment of Alzheimer's disease, is disclosed. Evaluation of the SAR of substitution within these series has allowed the identification of a range of compounds which significantly reduce brain cdk5/p25 and thus have potential as possible treatments for Alzheimer's disease. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.02.059