3-(1,3-苯并二恶唑-5-基)-N-[(1S)-1-苯乙基]-异唑并[5,4-c]吡啶-5-胺 | 1082739-92-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异恶唑并吡啶类
• 中文名称: 3-(1,3-苯并二恶唑-5-基)-N-[(1S)-1-苯乙基]-异唑并[5,4-c]吡啶-5-胺
• 英文名称: TC-S 7005
• 英文别名: 3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-isoxazolo[5,4-c]pyridin-5-amine；3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
• CAS: 1082739-92-1
• 化学式: C₂₁H₁₇N₃O₃
• 分子量: 359.384
• InChiKey: DAAGOCSHXCDWDY-ZDUSSCGKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  69.4
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  、 (S)-(-)- α-甲基苄胺 在 tris(dibenzylideneacetone)dipalladium (0) 、 sodium t-butanolate 、 1,3-双(2,6-二异丙基苯基)氯化咪唑鎓 作用下， 以 甲苯 为溶剂， 生成 3-(1,3-苯并二恶唑-5-基)-N-[(1S)-1-苯乙基]-异唑并[5,4-c]吡啶-5-胺
  参考文献：
  名称：

  Design and synthesis of 2-amino-isoxazolopyridines as Polo-like kinase inhibitors

  摘要：

  A series of 2-amino-isoxazolopyridines was designed and synthesized as Polo-like kinase (Plk) inhibitors. Key SAR and crystallographic data are discussed. More advanced analogues inhibit Plk1 with good enzymatic activity and modest cell-based activity. Differential selectivity among the three Plk isoforms is observed.

  DOI：

  10.1016/j.bmcl.2008.08.091

文献信息

• Design and synthesis of 2-amino-isoxazolopyridines as Polo-like kinase inhibitors
  作者：Emily J. Hanan、Raymond V. Fucini、Michael J. Romanowski、Robert A. Elling、Willard Lew、Hans E. Purkey、Erica C. VanderPorten、Wenjin Yang

  DOI：10.1016/j.bmcl.2008.08.091

  日期：2008.10

  A series of 2-amino-isoxazolopyridines was designed and synthesized as Polo-like kinase (Plk) inhibitors. Key SAR and crystallographic data are discussed. More advanced analogues inhibit Plk1 with good enzymatic activity and modest cell-based activity. Differential selectivity among the three Plk isoforms is observed.