2'-(4-hydroxy-phenyl)-6-(4-methyl-piperazin-1-yl)-1H,3'H-[2,5']bibenzoimidazolyl-4-carboxylic acid (2-mercapto-ethyl)-amide | 926646-68-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 2'-(4-hydroxy-phenyl)-6-(4-methyl-piperazin-1-yl)-1H,3'H-[2,5']bibenzoimidazolyl-4-carboxylic acid (2-mercapto-ethyl)-amide
• CAS: 926646-68-6
• 化学式: C₂₈H₂₉N₇O₂S
• 分子量: 527.65
• InChiKey: FFFQDAVLSPNSLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.89
• 重原子数：
  38.0
• 可旋转键数：
  6.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  113.17
• 氢给体数：
  5.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2'-(4-hydroxy-phenyl)-6-(4-methyl-piperazin-1-yl)-1H,3'H-[2,5']bibenzoimidazolyl-4-carboxylic acid (2-mercapto-ethyl)-amide 、 谷胱甘肽 在 GSSG 作用下， 生成
  参考文献：
  名称：

  Equilibrium shift by target DNA substrates for determination of DNA binding ligands

  摘要：

  An equilibrium containing the thiol derivative of Hoechst33258 (Ht-SH), glutathione (G-SH), and the corresponding homo and hetero disulfides was shifted by the addition of the duplex DNA. It was shown from the analysis of the components that the hetero disulfide Ht-SS-G increased by binding with the DNA (CA14) with an A(3)T(3) binding motif for the structure of Hoechst33258, and that the different equilibrium shift was observed in the presence of CT14 with no A(3)T(3) binding motif. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.089
• 作为产物：
  描述：

  2'-(4-hydroxyphenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzoimidazoyl-4-carboxylic acid 在 DL-dithiothreitol 、 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 水 、 二甲基亚砜 为溶剂， 生成 2'-(4-hydroxy-phenyl)-6-(4-methyl-piperazin-1-yl)-1H,3'H-[2,5']bibenzoimidazolyl-4-carboxylic acid (2-mercapto-ethyl)-amide
  参考文献：
  名称：

  Equilibrium shift by target DNA substrates for determination of DNA binding ligands

  摘要：

  An equilibrium containing the thiol derivative of Hoechst33258 (Ht-SH), glutathione (G-SH), and the corresponding homo and hetero disulfides was shifted by the addition of the duplex DNA. It was shown from the analysis of the components that the hetero disulfide Ht-SS-G increased by binding with the DNA (CA14) with an A(3)T(3) binding motif for the structure of Hoechst33258, and that the different equilibrium shift was observed in the presence of CT14 with no A(3)T(3) binding motif. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.089