5-amino-2-(3-methoxy-phenyl)-oxazole-4-carbonitrile | 63066-05-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-amino-2-(3-methoxy-phenyl)-oxazole-4-carbonitrile
• 英文别名: 5-Amino-2-(3-methoxyphenyl)-1,3-oxazole-4-carbonitrile
• CAS: 63066-05-7
• 化学式: C₁₁H₉N₃O₂
• 分子量: 215.211
• InChiKey: KSANBLQOENUBGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  85.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-amino-2-(3-methoxy-phenyl)-oxazole-4-carbonitrile 在 硫酸 作用下， 生成 5-Amino-2-(3-methoxy-phenyl)-oxazole-4-carboxylic acid amide
  参考文献：
  名称：

  Evolution of the Thienopyridine Class of Inhibitors of IκB Kinase-β:  Part I:  Hit-to-Lead Strategies

  摘要：

  High-throughput screening is routinely employed as a method for the identification of novel hit structures. Large numbers of active compounds are typically procured in this way and must undergo a rigorous validation process. This process is described in detail for a collection of screening hits identified as inhibitors of I kappa B kinase-beta (IKK beta), a key regulatory enzyme in the nuclear factor-kappa B (NF-kappa B) pathway. From these studies, a promising hit series was selected. Subsequent lead generation activities included the development of a pharmacophore hypothesis and structure-activity relationship (SAR) for the hit series. This led to the exploration of related scaffolds offering additional opportunities, and the various structural classes were comparatively evaluated for enzyme inhibition, selectivity, and drug-like properties. A novel lead series of thienopyridines was thereby established, and this series advanced into lead optimization for further development.

  DOI：

  10.1021/jm0510979
• 作为产物：
  描述：

  2-cyano-3-(3-methoxy-phenyl)-1-phthalimido-aziridine-2-carboxylic acid amide 以78%的产率得到
  参考文献：
  名称：

  PERSON H.; LUANGLATH K.; BAUDRU M.; FOUCAND A., BULL. SOC. CHIM. FRANCE, 1976, NO 11-12, PART. 2, 1989-1992

  摘要：

  DOI：

文献信息

• Person,H. et al., Bulletin de la Societe Chimique de France, 1976, p. 1989 - 1992
  作者：Person,H. et al.

  DOI：——

  日期：——