5-(4-phenylbenzyl)-4-(4-phenylbenzyl)-2,4-dihydro[1,2,4]triazole-3-thiol potassium salt | 1257330-58-7

• 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: 5-(4-phenylbenzyl)-4-(4-phenylbenzyl)-2,4-dihydro[1,2,4]triazole-3-thiol potassium salt
• 英文别名: Potassium;4-[(2-phenylphenyl)methyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
• CAS: 1257330-58-7
• 化学式: C₂₈H₂₂N₃S*K
• 分子量: 471.667
• InChiKey: XBECYABGQAQANF-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.16
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  31.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-联苯乙酸肼 、 2-苯基苄胺 、 二吡啶硫碳酸酯 在 potassium hydroxide 作用下， 以 N,N-二甲基甲酰胺 、 乙醇 、 水 为溶剂， 反应 8.0h， 以62%的产率得到5-(4-phenylbenzyl)-4-(4-phenylbenzyl)-2,4-dihydro[1,2,4]triazole-3-thiol potassium salt
  参考文献：
  名称：

  New non-hydroxamic ADAMTS-5 inhibitors based on the 1,2,4-triazole-3-thiol scaffold

  摘要：

  In this Letter we describe the design, synthesis, screening, and optimization of a new family of ADAMTS-5 inhibitors. These inhibitors display an original 1,2,4-triazole-3-thiol scaffold as a putative zinc binding-group. In vitro results are rationalized by in silico docking of the compounds in ADAMTS-5's crystal structure. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.108

文献信息

• New non-hydroxamic ADAMTS-5 inhibitors based on the 1,2,4-triazole-3-thiol scaffold
  作者：Lucie Maingot、Florence Leroux、Valérie Landry、Julie Dumont、Hideaki Nagase、Bruno Villoutreix、Olivier Sperandio、Rebecca Deprez-Poulain、Benoit Deprez

  DOI：10.1016/j.bmcl.2010.08.108

  日期：2010.11

  In this Letter we describe the design, synthesis, screening, and optimization of a new family of ADAMTS-5 inhibitors. These inhibitors display an original 1,2,4-triazole-3-thiol scaffold as a putative zinc binding-group. In vitro results are rationalized by in silico docking of the compounds in ADAMTS-5's crystal structure. (C) 2010 Elsevier Ltd. All rights reserved.