N-(3-azidopropyl)-6-[(3,5-dioxocyclohexanecarbonyl)amino]naphthalene-2-carboxamide | 1310048-36-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N-(3-azidopropyl)-6-[(3,5-dioxocyclohexanecarbonyl)amino]naphthalene-2-carboxamide
• CAS: 1310048-36-2
• 化学式: C₂₁H₂₁N₅O₄
• 分子量: 407.429
• InChiKey: AHSIYMYJSKPJRS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  107
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  6-氨基-2-萘酸 在 4-二甲氨基吡啶 、 ammonium cerium (IV) nitrate 、 水 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 4.0h， 生成 N-(3-azidopropyl)-6-[(3,5-dioxocyclohexanecarbonyl)amino]naphthalene-2-carboxamide
  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.
• US9977024B2
  申请人：——

  公开号：US9977024B2

  公开（公告）日：2018-05-22
• 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