N-[3-(4-methylpiperazin-1-yl)propyl]-4-[4-[7-[1-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]aniline | 1454655-66-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-[3-(4-methylpiperazin-1-yl)propyl]-4-[4-[7-[1-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]aniline
• CAS: 1454655-66-3
• 化学式: C₄₂H₅₂N₁₂
• 分子量: 724.955
• InChiKey: NMXJWTGBRNHQAZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  54
• 可旋转键数：
  14
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  98.4
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  、 2,7-二乙炔基萘 在 copper(ll) sulfate pentahydrate 、 sodium ascorbate 作用下， 以 水 、 叔丁醇 为溶剂， 反应 0.25h， 生成 N-[3-(4-methylpiperazin-1-yl)propyl]-4-[4-[7-[1-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]aniline
  参考文献：
  名称：

  Optimization of anti-proliferative activity using a screening approach with a series of bis-heterocyclic G-quadruplex ligands

  摘要：

  Using a phenotypic screening and SAR optimization approach, a phenyl-bis-oxazole derivative has been identified with anti-proliferative activity, optimized with the use of a panel of cancer cell lines. The lead compound was synthesized by means of a short and effective two-step synthesis using Pd-catalyzed direct arylation. The compound stabilizes several quadruplex DNA sequences including a human telomeric DNA and one from the promoter of the HSP90 gene, although the structure-activity relationships of the series are not obviously related to the quadruplex binding. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.07.057