4-phenylamino-6-[2-(N,N-diethylamino)ethyl]-5a,6,11,11a-tetrahydroquinazolino[3,2-e]purine hydrochloride | 1261602-23-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-phenylamino-6-[2-(N,N-diethylamino)ethyl]-5a,6,11,11a-tetrahydroquinazolino[3,2-e]purine hydrochloride
• 英文别名: 6-[2-(diethylamino)ethyl]-N-phenyl-11H-purino[8,9-b]quinazolin-4-amine;hydrochloride
• CAS: 1261602-23-6
• 化学式: C₂₄H₂₇N₇*ClH
• 分子量: 449.986
• InChiKey: RCUDAYCFYVCTBO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.83
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  62.1
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-chloro-6-[2-(N,N-diethylamino)ethyl]-5a,6,11,11a-tetrahydroquinazolino[3,2-e]purine hydrochloride 、 苯胺 在 盐酸 作用下， 以 正丁醇 、 乙醚 、 乙醇 为溶剂， 反应 12.0h， 以77%的产率得到4-phenylamino-6-[2-(N,N-diethylamino)ethyl]-5a,6,11,11a-tetrahydroquinazolino[3,2-e]purine hydrochloride
  参考文献：
  名称：

  Synthesis, biological evaluation and docking studies of 4-amino-tetrahydroquinazolino[3,2-e]purine derivatives

  摘要：

  The synthesis of new 4-amino-tetrahydroquinazolino[3,2-e]purine derivatives along with their activity in cell-free enzymatic assays on Src is reported. Some compounds emerged as moderately active inhibitors of the enzyme and showed antiproliferative effects on the murine leukemia L1210 cell line. Docking studies have been also performed to analyze the binding mode of compounds under study and to identify the structural determinants of their interaction. Therefore, this study provides a new promising scaffold with moderate enzymatic inhibitory activities for further development of new anticancer drugs targeting Src tyrosine kinase. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.09.022

文献信息

• Synthesis, biological evaluation and docking studies of 4-amino-tetrahydroquinazolino[3,2-e]purine derivatives
  作者：Valerie Verones、Nathalie Flouquet、Amaury Farce、Pascal Carato、Stephane Leonce、Bruno Pfeiffer、Pascal Berthelot、Nicolas Lebegue

  DOI：10.1016/j.ejmech.2010.09.022

  日期：2010.12

  The synthesis of new 4-amino-tetrahydroquinazolino[3,2-e]purine derivatives along with their activity in cell-free enzymatic assays on Src is reported. Some compounds emerged as moderately active inhibitors of the enzyme and showed antiproliferative effects on the murine leukemia L1210 cell line. Docking studies have been also performed to analyze the binding mode of compounds under study and to identify the structural determinants of their interaction. Therefore, this study provides a new promising scaffold with moderate enzymatic inhibitory activities for further development of new anticancer drugs targeting Src tyrosine kinase. (C) 2010 Elsevier Masson SAS. All rights reserved.