N-(3-azidopropyl)-4-[4-[(3,5-dioxocyclohexanecarbonyl)amino]phenoxy]benzamide | 1310048-38-4

• 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: N-(3-azidopropyl)-4-[4-[(3,5-dioxocyclohexanecarbonyl)amino]phenoxy]benzamide
• CAS: 1310048-38-4
• 化学式: C₂₃H₂₃N₅O₅
• 分子量: 449.466
• InChiKey: FCBPZHREGDQNGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  33
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  116
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  N-(3-azidopropyl)-4-(4-(3-methoxy-5-oxocyclohex-3-enecarboxamido)phenoxy)benzamide 在 ammonium cerium (IV) nitrate 、 水 作用下， 以 乙腈 为溶剂， 反应 3.0h， 以81%的产率得到N-(3-azidopropyl)-4-[4-[(3,5-dioxocyclohexanecarbonyl)amino]phenoxy]benzamide
  参考文献：
  名称：

  Redox-Based Probes for Protein Tyrosine Phosphatases

  摘要：

  DOI：

  10.1002/anie.201007871

文献信息

• Targeted Covalent Probes and Inhibitors of Proteins Containing Redox-Sensitive Cysteines
  申请人：THE SCRIPPS RESEARCH INSTITUTE

  公开号：US20160195532A1

  公开（公告）日：2016-07-07

  Covalent, irreversible small-molecule inhibitors that modify the sulfenyl form (i.e., sulfenic acid, RSOH and sulfenamide, RSNR′2) of therapeutically important proteins (particularly kinases and phosphatases) are disclosed, where the compositions include a compound having a substituted aryl or heterocyclic core structure that promotes binding interactions with a specific protein, and a nucleophilic reaction center (carbon, nitrogen, sulfur, or phosphorous) that is capable of forming a covalent bond with a sulfenic acid- or sulfenamide-modified cysteine residue in the protein. Methods for synthesizing these compounds are also disclosed, as well as methods of using them for determining the bioactivity of a chemical composition comprising an active compound toward a specific protein and for determining the potency of an inhibitor against a specific protein.
• Redox-Based Probes for Protein Tyrosine Phosphatases
  作者：Stephen E. Leonard、Francisco J. Garcia、David S. Goodsell、Kate S. Carroll

  DOI：10.1002/anie.201007871

  日期：2011.5.2