2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-6-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole | 1166385-46-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-6-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
• CAS: 1166385-46-1
• 化学式: C₃₂H₂₆F₆N₆O₃S₂
• 分子量: 720.719
• InChiKey: DVIAHLYDOKFRAH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.1
• 重原子数：
  49
• 可旋转键数：
  12
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  161
• 氢给体数：
  2
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  N,N-(氧代二-4,1-亚苯基)二乙酰胺 在 硝酸 、 potassium hydroxide 、 sodium hydroxide 、 肼 作用下， 以 甲醇 、 乙醇 、 水 、 溶剂黄146 为溶剂， 反应 22.0h， 生成 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-6-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
  参考文献：
  名称：

  Design of novel bis-benzimidazole derivatives as DNA minor groove binding agents

  摘要：

  A new series of bis-benzimidazole derivatives were designed and synthesized. In vitro cytotoxicity evaluation showed that these compounds exhibited high activity against the selected tumor cells. Among them, compound 9 owned the best potential, its IC50 values being 5.95 mu mol/L (mononuclear tumor cell line (U937)) and 5.58 mu mol/L (cervical cancer cell (HeLa)). Fluorescence and UV-vis studies showed that compound 9 could bind into the minor groove of DNA. (C) 2014 Ming-Li Yang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2014.01.019

文献信息

• Design of novel bis-benzimidazole derivatives as DNA minor groove binding agents
  作者：Xiu-Jun Wang、Ming-Li Yang、Lan-Ping Zhang、Tong Yao、Cheng Chen、Lian-Gang Mao、Yin Wang、Jie Wu

  DOI：10.1016/j.cclet.2014.01.019

  日期：2014.4

  A new series of bis-benzimidazole derivatives were designed and synthesized. In vitro cytotoxicity evaluation showed that these compounds exhibited high activity against the selected tumor cells. Among them, compound 9 owned the best potential, its IC50 values being 5.95 mu mol/L (mononuclear tumor cell line (U937)) and 5.58 mu mol/L (cervical cancer cell (HeLa)). Fluorescence and UV-vis studies showed that compound 9 could bind into the minor groove of DNA. (C) 2014 Ming-Li Yang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.