N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]acetamide | 264616-56-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]acetamide
• CAS: 264616-56-0
• 化学式: C₁₆H₁₄N₄O₂
• 分子量: 294.31
• InChiKey: ZXRPUDIWHVWKAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  80.9
• 氢给体数：
  1
• 氢受体数：
  5

文献信息

• CRYSTAL STRUCTURES OF JNK-INHIBITOR COMPLEXES AND BINDING POCKETS THEREOF
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：EP1476840A2

  公开（公告）日：2004-11-17
• EP1476840A4
  申请人：——

  公开号：EP1476840A4

  公开（公告）日：2007-05-09
• [EN] CRYSTAL STRUCTURES OF JNK-INHIBITOR COMPLEXES AND BINDING POCKETS THEREOF<br/>[FR] STRUCTURES CRISTALLINES DE COMPLEXES D'INHIBITION DE LA JNK ET POCHES DE LIAISON DE CEUX-CI
  申请人：VERTEX PHARMA

  公开号：WO2003060102A2

  公开（公告）日：2003-07-24

  The invention relates to crystalline molecules or molecular complexes that comprise binding pockets of c-Jun N-terminal kinase 3 (JNK3) or its homologues. The invention also relates to crystals comprising JNK3 and an inhibitor. The present invention also relates to a computer comprising a data storage medium encoded with the structural coordinates of JNK3 binding pockets and methods of using a computer to evaluate the ability of a compound to bind to the molecule or molecular complex. This invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. In addition, this invention relates to methods of using the structure coordinates to screen for, design and optimize compounds, including agonists and antagonists, which bind to JNK3 or homologues thereof.