tert-butyl N-[1-[4-(4-oxo-3-phenylquinazolin-2-yl)phenyl]cyclobutyl]carbamate | 1357159-35-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: tert-butyl N-[1-[4-(4-oxo-3-phenylquinazolin-2-yl)phenyl]cyclobutyl]carbamate
• CAS: 1357159-35-3
• 化学式: C₂₉H₂₉N₃O₃
• 分子量: 467.568
• InChiKey: ORBKNTAUSIVXAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.96
• 重原子数：
  35.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  73.22
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[1-[4-(4-oxo-3-phenylquinazolin-2-yl)phenyl]cyclobutyl]carbamate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 4.0h， 以68%的产率得到2-[4-(1-aminocyclobutyl)phenyl]-3-phenylquinazolin-4-one hydrochloride
  参考文献：
  名称：

  Diverse Heterocyclic Scaffolds as Allosteric Inhibitors of AKT

  摘要：

  Wide-ranging exploration of potential replacements for a quinoline-based inhibitor of activation of AKT kinase led to number of alternative, novel scaffolds with potentially improved potency and physicochemical properties. Examples showed predictable DMPK properties, and one such compound demonstrated pharmacodynamic knockdown of phosphorylation of AKT and downstream biomarkers in vivo and inhibition of tumor growth in a breast cancer xenograft model.

  DOI：

  10.1021/jm201394e
• 作为产物：
  描述：

  tert-butyl 1-(4-formylphenyl)cyclobutylcarbamate 、 2’-氨基苯甲酰苯胺 在 对甲苯磺酸 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 1,4-二氧六环 为溶剂， 反应 17.0h， 以73%的产率得到tert-butyl N-[1-[4-(4-oxo-3-phenylquinazolin-2-yl)phenyl]cyclobutyl]carbamate
  参考文献：
  名称：

  Diverse Heterocyclic Scaffolds as Allosteric Inhibitors of AKT

  摘要：

  Wide-ranging exploration of potential replacements for a quinoline-based inhibitor of activation of AKT kinase led to number of alternative, novel scaffolds with potentially improved potency and physicochemical properties. Examples showed predictable DMPK properties, and one such compound demonstrated pharmacodynamic knockdown of phosphorylation of AKT and downstream biomarkers in vivo and inhibition of tumor growth in a breast cancer xenograft model.

  DOI：

  10.1021/jm201394e