10-methyl-2-phenyl-5-(p-toluidino)pyrimido[4,5-b]quinolin-4(10H)-one | 1092077-76-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 10-methyl-2-phenyl-5-(p-toluidino)pyrimido[4,5-b]quinolin-4(10H)-one
• 英文别名: 10-methyl-5-(4-methylanilino)-2-phenylpyrimido[4,5-b]quinolin-4-one
• CAS: 1092077-76-3
• 化学式: C₂₅H₂₀N₄O
• 分子量: 392.46
• InChiKey: ITNMUPMRJFTWOX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  30
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  57.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  乙烷,三氯氟- 、 10-methyl-2-phenylpyrimido[4,5-b]quinolin-4(10H)-one 在 三乙胺 作用下， 以 正丁醇 为溶剂， 以59%的产率得到10-methyl-2-phenyl-5-(p-toluidino)pyrimido[4,5-b]quinolin-4(10H)-one
  参考文献：
  名称：

  Antitumor studies. Part 5: Synthesis, antitumor activity, and molecular docking study of 5-(monosubstituted amino)-2-deoxo-2-phenyl-5-deazaflavins

  摘要：

  Various novel 5-( monosubstituted amino)-2-deoxo-2-phenyl-5-deazaflavins derivatives have been synthesized by direct coupling of 5-deazaflavins and N-alkyl or aryl amines. The antitumor activities against human tumor cell lines CCRF-HSB-2 and KB cells have been investigated in vitro and many compounds showed promising potential antitumor activities with less cytotoxicities. AutoDock molecular docking into PTK ( PDB code: 1t46) has been done for lead optimization of these compounds as potential PTK inhibitors. Some of the synthesized 5-( monosubstituted amino)-2-deoxo-2-phenyl-5-deazaflavins at the 5- position exhibited reasonable binding affinities into PTK with the hydrogen bond through their C5-NH moiety. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.09.022

文献信息

• Antitumor studies. Part 5: Synthesis, antitumor activity, and molecular docking study of 5-(monosubstituted amino)-2-deoxo-2-phenyl-5-deazaflavins
  作者：Ajaya R. Shrestha、Hamed I. Ali、Noriyuki Ashida、Tomohisa Nagamatsu

  DOI：10.1016/j.bmc.2008.09.022

  日期：2008.10

  Various novel 5-( monosubstituted amino)-2-deoxo-2-phenyl-5-deazaflavins derivatives have been synthesized by direct coupling of 5-deazaflavins and N-alkyl or aryl amines. The antitumor activities against human tumor cell lines CCRF-HSB-2 and KB cells have been investigated in vitro and many compounds showed promising potential antitumor activities with less cytotoxicities. AutoDock molecular docking into PTK ( PDB code: 1t46) has been done for lead optimization of these compounds as potential PTK inhibitors. Some of the synthesized 5-( monosubstituted amino)-2-deoxo-2-phenyl-5-deazaflavins at the 5- position exhibited reasonable binding affinities into PTK with the hydrogen bond through their C5-NH moiety. (C) 2008 Elsevier Ltd. All rights reserved.