| 1329465-29-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1329465-29-3
• 化学式: C₁₂H₁₃NO₃S
• 分子量: 251.306
• InChiKey: VKVJZHGPZZKSCG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.69
• 重原子数：
  17.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  66.4
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  2-(1-萘基)乙烷磺酰氯 、 盐酸羟胺 在 sodium carbonate 作用下， 生成
  参考文献：
  名称：

  Targeting Metalloproteins by Fragment-Based Lead Discovery

  摘要：

  It has been estimated that nearly one‐third of functional proteins contain a metal ion. These constitute a wide variety of possible drug targets including metalloproteinases, dehydrogenases, oxidoreductases, hydrolases, deacetylases, or many others in which the metal ion is either of catalytic or of structural nature. Despite the predominant role of a metal ion in so many classes of drug targets, current high‐throughput screening techniques do not usually produce viable hits against these proteins, likely due to the lack of proper metal‐binding pharmacophores in the current screening libraries. Herein, we describe a novel fragment‐based drug discovery approach using a metal‐targeting fragment library that is based on a variety of distinct classes of metal‐binding groups designed to reliably anchor the fragments at the target’s metal ions. We show that the approach can effectively identify novel, potent and selective agents that can be readily developed into metalloprotein‐targeted therapeutics.

  DOI：

  10.1111/j.1747-0285.2011.01136.x