N-[4-(7-chloro-quinolin-4-ylamino)-phenyl]-6-(4-ethyl-piperazin-1-yl)-N'-p-tolyl-[1,3,5]triazine-2,4-diamine | 1269458-40-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: N-[4-(7-chloro-quinolin-4-ylamino)-phenyl]-6-(4-ethyl-piperazin-1-yl)-N'-p-tolyl-[1,3,5]triazine-2,4-diamine
• 英文别名: 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• CAS: 1269458-40-3
• 化学式: C₃₁H₃₂ClN₉
• 分子量: 566.108
• InChiKey: KGOKGWGUTDCYAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  41
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  94.1
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  (4,6-dichloro-[1,3,5]triazin-2-yl)-p-tolyl-amine 在 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 反应 13.0h， 生成 N-[4-(7-chloro-quinolin-4-ylamino)-phenyl]-6-(4-ethyl-piperazin-1-yl)-N'-p-tolyl-[1,3,5]triazine-2,4-diamine
  参考文献：
  名称：

  4-Anilinoquinoline triazines: A novel class of hybrid antimalarial agents

  摘要：

  A novel class of hybrid 4-anilinoquinoline triazines have been synthesized and evaluated in vitro for their antimalarial activity against CQ-sensitive 3D7 strain of P. falciparum as well as for their cytotoxicity toward VERO cell line. Five compounds (19, 20, 23, 41 and 45) exhibited the antimalarial potency superior to CQ. Compounds 14 and 16 were found to be orally active at a dose of 100 mg/kg x 4 days against CQ-resistant strain of P. yoelii. Inhibition of (beta-hematin formation assay and molecular docking study has been conducted in order to gain insight into the mechanism of action of proposed targets for the 4-anilinoquinoline and triazine moiety of the hybrid compounds. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.12.003

文献信息

• 4-Anilinoquinoline triazines: A novel class of hybrid antimalarial agents
  作者：Ashok Kumar、Kumkum Srivastava、S. Raja Kumar、M.I. Siddiqi、Sunil K. Puri、Jitendra K. Sexana、Prem M.S. Chauhan

  DOI：10.1016/j.ejmech.2010.12.003

  日期：2011.2

  A novel class of hybrid 4-anilinoquinoline triazines have been synthesized and evaluated in vitro for their antimalarial activity against CQ-sensitive 3D7 strain of P. falciparum as well as for their cytotoxicity toward VERO cell line. Five compounds (19, 20, 23, 41 and 45) exhibited the antimalarial potency superior to CQ. Compounds 14 and 16 were found to be orally active at a dose of 100 mg/kg x 4 days against CQ-resistant strain of P. yoelii. Inhibition of (beta-hematin formation assay and molecular docking study has been conducted in order to gain insight into the mechanism of action of proposed targets for the 4-anilinoquinoline and triazine moiety of the hybrid compounds. (C) 2010 Elsevier Masson SAS. All rights reserved.