2-((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-N-(2-morpholinoethyl)acetamide | 1447463-78-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: 2-((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-N-(2-morpholinoethyl)acetamide
• 英文别名: 5-hydroxy-7-(2-(2-morpholino)ethylamino-2-oxoethoxy)flavone；2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-(2-morpholin-4-ylethyl)acetamide
• CAS: 1447463-78-6
• 化学式: C₂₃H₂₄N₂O₆
• 分子量: 424.453
• InChiKey: OJNWQMCXVOMOKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  97.3
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  白杨素 在 potassium carbonate 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 0.5h， 生成 2-((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-N-(2-morpholinoethyl)acetamide
  参考文献：
  名称：

  C-7 modified flavonoids as novel tyrosyl-tRNA synthetase inhibitors

  摘要：

  二十种经过改良的C-7类黄酮类化合物被设计并合成。

  DOI：

  10.1039/c6ra28061g

文献信息

• Structure-based design of flavone-based inhibitors of wild-type and T315I mutant of ABL
  作者：Hyeonjeong Choe、Jieun Kim、Sungwoo Hong

  DOI：10.1016/j.bmcl.2013.05.095

  日期：2013.8

  The existence of drug resistance caused by mutations in the break-point cluster region-Abelson (BCR-ABL) tyrosine kinase domain remains a clinical challenge due to limited treatment options for effective CML therapies. Here, we report a series of flavone-based common inhibitors equipotent for the wild type and the most drug-resistant T315I mutant of BCR-ABL. The original hit 1 was extensively modified through a structure-based drug design strategy, especially by varying the C7 acetamide appendage of the scaffold to exploit extended interactions with P-loop residues. Structural features relevant to the stabilization of the newly identified inhibitors in the ATP-binding site of ABL are discussed in detail. (C) 2013 Elsevier Ltd. All rights reserved.
• C-7 modified flavonoids as novel tyrosyl-tRNA synthetase inhibitors
  作者：Zhu-Ping Xiao、Wei Wei、Qi Liu、Peng-Fei Wang、Xing Luo、Fang-Yuan Chen、Yang Cao、Hong-Xia Huang、Mi-Mi Liu、Hai-Liang Zhu

  DOI：10.1039/c6ra28061g

  日期：——

  Twenty C-7 modified flavonoids were designed and synthesized.

  二十种经过改良的C-7类黄酮类化合物被设计并合成。