4-(3-(Dimethylamino)propyl)-3,5-dioxo-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile | 1221858-71-4

• 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: 4-(3-(Dimethylamino)propyl)-3,5-dioxo-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
• 英文别名: 4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
• CAS: 1221858-71-4
• 化学式: C₁₆H₁₆F₃N₅O₂
• 分子量: 367.331
• InChiKey: WWDWYXJGHLKGIX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  80
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  (3-溴丙基)二甲基胺 、 3,5-dioxo-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile 在 sodium hydride 、 potassium iodide 作用下， 以 二甲基亚砜 为溶剂， 反应 1.0h， 生成 4-(3-(Dimethylamino)propyl)-3,5-dioxo-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
  参考文献：
  名称：

  Dioxo-triazines as a novel series of cathepsin K inhibitors

  摘要：

  A novel dioxo-triazine series of cathepsin K inhibitors was identified from HTS. A rapid exploratory programme led to the discovery of potent and selective cathepsin K inhibitors, typified by compound 24 which displayed IC50 values of 17 nM against catK and >10,000 nM in catL, catB and catS assays. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.116

文献信息

• Dioxo-triazines as a novel series of cathepsin K inhibitors
  作者：Zoran Rankovic、Jiaqiang Cai、Xavier Fradera、Maureen Dempster、Ashvin Mistry、Ann Mitchell、Clive Long、Emma Hamilton、Angela King、Sylviane Boucharens、Craig Jamieson、Jonathan Gillespie、Iain Cumming、Joost Uitdehaag、Mario van Zeeland

  DOI：10.1016/j.bmcl.2010.01.116

  日期：2010.3

  A novel dioxo-triazine series of cathepsin K inhibitors was identified from HTS. A rapid exploratory programme led to the discovery of potent and selective cathepsin K inhibitors, typified by compound 24 which displayed IC50 values of 17 nM against catK and >10,000 nM in catL, catB and catS assays. (C) 2010 Elsevier Ltd. All rights reserved.