Methyl 2-[[5-[[2-[(2-chloroacetyl)amino]thiazol-4-yl]methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetate | 933985-17-2

• 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: Methyl 2-[[5-[[2-[(2-chloroacetyl)amino]thiazol-4-yl]methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetate
• 英文别名: methyl 2-[[5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetate
• CAS: 933985-17-2
• 化学式: C₁₈H₁₆Cl₂N₆O₄S₂
• 分子量: 515.401
• InChiKey: FMRIUIOLOAMIMN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  32
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  182
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  Methyl 2-[[5-[[2-[(2-chloroacetyl)amino]thiazol-4-yl]methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetate 在 aluminum oxide 、 一水合肼 作用下， 以83%的产率得到2-(5-((2-(2-chloroacetamido)thiazol-4-yl)methyl)-4-(4-chlorobenzamido)-4H-1,2,4-triazol-3-ylthio)acetohydrazide
  参考文献：
  名称：

  Clubbed thiazoles by MAOS: A novel approach to cyclin-dependent kinase 5/p25 inhibitors as a potential treatment for Alzheimer’s disease

  摘要：

  A novel clubbed triazolyl thiazole 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) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.01.043
• 作为产物：
  描述：

  4-氯苯甲酰氯 在 aluminum oxide 、 sodium hydroxide 作用下， 生成 Methyl 2-[[5-[[2-[(2-chloroacetyl)amino]thiazol-4-yl]methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetate
  参考文献：
  名称：

  Clubbed thiazoles by MAOS: A novel approach to cyclin-dependent kinase 5/p25 inhibitors as a potential treatment for Alzheimer’s disease

  摘要：

  A novel clubbed triazolyl thiazole 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) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.01.043