[4-(5-Pyridin-2-yl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-phenyl]-acetic acid

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: [4-(5-Pyridin-2-yl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-phenyl]-acetic acid
• 英文别名: 2-[4-({[5-(Pyridin-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}methyl)phenyl]acetic acid；2-[4-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid
• 化学式: C₁₆H₁₃N₃O₂S₂
• 分子量: 343.43
• InChiKey: BFZLIRBKTWWSMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  130
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-(溴甲基)苯乙酸 、 5-(pyridin-2-yl)-3H-1,3,4-thiadiazole-2-thione 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 [4-(5-Pyridin-2-yl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-phenyl]-acetic acid
  参考文献：
  名称：

  Scaffold hopping and optimization towards libraries of glycogen synthase kinase-3 inhibitors

  摘要：

  Using a virtual screening strategy based on a methodology derived from the CATS molecular descriptor, a novel compound class with inhibitory activity against the GSK-3 enzyme was identified through scaffold hopping. These compounds were readily synthesized, either by solid-phase or solution-phase chemistry. Compounds with inhibitory activity below 1 muM were identified. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00169-5

文献信息

• Scaffold hopping and optimization towards libraries of glycogen synthase kinase-3 inhibitors
  作者：Lars Nærum、Leif Nørskov-Lauritsen、Preben H Olesen

  DOI：10.1016/s0960-894x(02)00169-5

  日期：2002.6

  Using a virtual screening strategy based on a methodology derived from the CATS molecular descriptor, a novel compound class with inhibitory activity against the GSK-3 enzyme was identified through scaffold hopping. These compounds were readily synthesized, either by solid-phase or solution-phase chemistry. Compounds with inhibitory activity below 1 muM were identified. (C) 2002 Elsevier Science Ltd. All rights reserved.