9-(2',2',2'-trifluoroethylamino)-3-(4'-ethylphenyl)-3H-5-thia-1,3,6-triazafluoren-4-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: 9-(2',2',2'-trifluoroethylamino)-3-(4'-ethylphenyl)-3H-5-thia-1,3,6-triazafluoren-4-one
• 英文别名: 5-(4-Ethylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• 化学式: C₁₉H₁₅F₃N₄OS
• 分子量: 404.416
• InChiKey: HVNDCFLLFFZJIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  85.8
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  9-hydroxy-3-(4'-ethylphenyl)-3H-5-thia-1,3,6-triazafluoren-4-one 在 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 96.0h， 生成 9-(2',2',2'-trifluoroethylamino)-3-(4'-ethylphenyl)-3H-5-thia-1,3,6-triazafluoren-4-one
  参考文献：
  名称：

  Structure−Activity Relationship of Triazafluorenone Derivatives as Potent and Selective mGluR1 Antagonists

  摘要：

  SAR (structure -activity relationship) studies of triazafluorenone derivatives as potent mGIuR1 antagonists are described. The triazafluorenone derivatives are non-amino acid derivatives and noncompetitive mGluR1 antagonists that bind at a putative allosteric recognition site located within the seven-transmembrane domain of the receptor. These triazafluorenone derivatives are potent, selective, and systemically active mGluR1 antagonists. Compound 1n, for example, was a very potent mGIuR1 antagonist IC50 = 3 nM) and demonstrated full efficacy in various in vivo animal pain models.

  DOI：

  10.1021/jm0504407