3-Ethyl-2-[2-(16-ethyl-12-methyl-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,14-hexaen-14-yl)ethenyl]-1,3-benzothiazol-3-ium;iodide | 139167-54-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3-Ethyl-2-[2-(16-ethyl-12-methyl-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,14-hexaen-14-yl)ethenyl]-1,3-benzothiazol-3-ium;iodide
• CAS: 139167-54-7
• 化学式: C₂₈H₂₈N₃S*I
• 分子量: 565.521
• InChiKey: AHXVWOAPGRNLSW-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.73
• 重原子数：
  33
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  38.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  在 吡啶 、 三乙胺 作用下， 以 正己烷 为溶剂， 生成 3-Ethyl-2-[2-(16-ethyl-12-methyl-11,16-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,14-hexaen-14-yl)ethenyl]-1,3-benzothiazol-3-ium;iodide
  参考文献：
  名称：

  Synthesis and substance P antagonist activity of naphthimidazolium derivatives

  摘要：

  The synthesis of unsymmetrical naphth[2,3-d]imidazolium and bridged naphth[2,3-d]imidazolium derivatives and their substance P (SP) antagonist activity are described. All compounds were evaluated for their ability to displace SP from neurokinin-1 (NK-1) receptor sites using standard receptor binding methodology (rat forebrain membrane). 1,3-Diethyl-2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propenyl]-1H-naphth[2,3-d]imidazolium chloride (7a), a representative compound in this series, was further evaluated for SP antagonist activity in a guinea pig ileum contractility assay. In vivo SP antagonist activity of 7a was demonstrated using SP-induced salivation and paw edema models performed in rats.

  DOI：

  10.1021/jm00085a015