2.4.5-Trichlor-benzolsulfon-hydroxamsaeure

• 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: 2.4.5-Trichlor-benzolsulfon-hydroxamsaeure
• 英文别名: 2.4.5-Trichlor-benzolsulfon-hydroxansaeure；2,4,5-trichloro-N-hydroxybenzenesulfonamide
• 化学式: C₆H₄Cl₃NO₃S
• 分子量: 276.528
• InChiKey: RFVQAWGOVAMUQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  74.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  三氯苯 在 氯磺酸 、 羟胺 作用下， 反应 3.0h， 生成 2.4.5-Trichlor-benzolsulfon-hydroxamsaeure
  参考文献：
  名称：

  612.一些芳磺酰氯的反应

  摘要：

  DOI：

  10.1039/jr9600003063

文献信息

• Targeting Metalloproteins by Fragment-Based Lead Discovery
  作者：Sherida Johnson、Elisa Barile、Biancamaria Farina、Angela Purves、Jun Wei、Li-Hsing Chen、Sergey Shiryaev、Ziming Zhang、Irina Rodionova、Arpita Agrawal、Seth M. Cohen、Andrei Osterman、Alex Strongin、Maurizio Pellecchia

  DOI：10.1111/j.1747-0285.2011.01136.x

  日期：2011.8

  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.
• N-hydroxylsulfonamide derivatives as new physiologically useful nitroxyl donors
  申请人：The Johns Hopkins University

  公开号：EP2586434B1

  公开（公告）日：2016-04-27
• N-HYDROXYLSULFONAMIDE DERIVATIVES AS NEW PHYSIOLOGICALLY USEFUL NITROXYL DONORS
  申请人：The Johns Hopkins University

  公开号：EP3124471B1

  公开（公告）日：2020-06-03
• COMPOSITION AND METHODS FOR THE DESIGN AND DEVELOPMENT OF METALLO-ENZYME INHIBITORS
  申请人：Pellecchia Maurizio

  公开号：US20100041653A1

  公开（公告）日：2010-02-18

  The present disclosure provides compounds having the general structure A or pharmaceutically acceptable salts thereof: R—X  (A) wherein R is an alkyl or aryl moiety comprising heterocyclic structures; and X is a metal-chelatin group selected from: This disclosure further provides a focused library of compounds for use in the discovery and design of metallo-enzyme inhibitors. This fragment-based approach provides an assembly of a library of low molecular weight compounds (MW<300 Da) containing a variety of potential metal-chelating groups. The identification of the inhibitory scaffolds among these compounds provides the initial hit fragments that may be optimized for affinity against a particular target using common medicinal chemistry, structure-based or NMR-based approaches.
• N-Hydroxylsulfonamide Derivatives as New Physiologically Useful Nitroxyl Donors
  申请人：Toscano John P.

  公开号：US20110306614A1

  公开（公告）日：2011-12-15

  The invention relates to N-hydroxysulfonamide derivatives that donate nitroxyl (HNO) under physiological conditions and are useful in treating and/or preventing the onset and/or development of diseases or conditions that are responsive to nitroxyl therapy, including heart failure and ischemia/reperfusion injury. Novel N-hydroxysulfonamide derivatives release NHO at a controlled rate under physiological conditions, and the rate of HNO release is modulated by varying the nature and location of functional groups on the N-hydroxysulfonamide derivatives.