3-[2-(2,4-Dimethylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol | 1613042-12-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并硫氮卓类
• 英文名称: 3-[2-(2,4-Dimethylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
• 英文别名: 3-[2-(2,4-dimethylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
• CAS: 1613042-12-8
• 化学式: C₂₃H₂₁NOS
• 分子量: 359.492
• InChiKey: PKSIWYZTULQELZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  26
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  57.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-羟基苯乙酮 、 2,4-二甲基苯甲醛 、 2-氨基苯硫醇 生成 3-[2-(2,4-Dimethylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
  参考文献：
  名称：

  Dual inhibition of the α-glucosidase and butyrylcholinesterase studied by Molecular Field Topology Analysis

  摘要：

  A striking dual inhibition of enzymes α-glucosidase and butyrylcholinesterase by small drug-like molecules, including 1,4-disubstituted-1,2,3-triazoles, chalcones, and benzothiazepines, was rationalized with the help of Molecular Field Topology Analysis, a 3D QSAR technique similar to CoMFA. A common pharmacophore supported the concept of a link existing between type-2 diabetes mellitus and Alzheimer's disease. These findings will be instrumental for rational design of drug candidates for both of these conditions.

  DOI：

  10.1016/j.ejmech.2014.04.018