[(η6-p-MeC6H4iPr)2Ru2(μ2-SCH2Ph)2(μ2-S-p-C6H4OH)]+Cl- | 1448989-71-6

• 英文名称: [(η6-p-MeC6H4iPr)2Ru2(μ2-SCH2Ph)2(μ2-S-p-C6H4OH)]+Cl-
• 英文别名: [(η⁶-p-MeC₆H₄ⁱPr)₂Ru₂(μ₂-SCH₂Ph)₂(μ₂-S-p-C₆H₄OH)]⁺Cl^-
• CAS: 1448989-71-6
• 化学式: C₄₀H₄₇ORu₂S₃*Cl
• 分子量: 877.604
• InChiKey: LRDCQWXZYDUSCF-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  氟硼酸钠 、 [(η6-p-MeC6H4iPr)2Ru2(μ2-SCH2Ph)2(μ2-S-p-C6H4OH)]+Cl- 、 苯丁酸氮芥 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 28.0h， 以84%的产率得到
  参考文献：
  名称：

  双核对-cymene钌三硫辛酸络合物的苯丁酸氮芥结合物：体内外的合成，表征和细胞毒性研究

  摘要：

  摘要通过Steglich酯化反应从苯丁酸氮芥和相应的三硫lato的前体制备了四种三硫辛酸苯丁酸氮芥共轭物。所有缀合物对人卵巢A2780和A2780cisR癌细胞系均具有高度细胞毒性，IC 50值在纳摩尔范围内。与非癌性HEK293细胞相比，缀合物对A2780细胞表现出选择性，而对RF24和A2780cisR细胞仅具有轻微的选择性。在体内，缀合物[ 10 ] BF 4可抑制具有免疫功能的NMRI小鼠中实体Ehrlich肿瘤的生长，但不能延长其总生存期。通过质谱和NMR光谱研究了苯丁酸氮芥偶联物与谷胱甘肽（双核钌的潜在靶标）和2-脱氧鸟苷5'-单磷酸酯（dGMP-苯丁酸氮芥的模型靶标）的反应性。结合物未显示出对谷胱甘肽氧化的催化活性或与核苷酸的结合，表明谷胱甘肽氧化和DNA烷基化不是关键的作用机理。 图形概要已经制备了四种具有高细胞毒性的三硫醇钌苯丁酸氮芥共轭物。与HEK293细胞相比，所有缀

  DOI：

  10.1007/s00775-016-1353-z
• 作为产物：
  描述：

  4-羟基苯硫酚 、 [(η⁶-p-MeC₆H₄iPr)₂Ru₂Cl₂(μ-SCH₂C₆H₅)₂] 以 乙醇 为溶剂， 反应 15.0h， 以85%的产率得到[(η6-p-MeC6H4iPr)2Ru2(μ2-SCH2Ph)2(μ2-S-p-C6H4OH)]+Cl-
  参考文献：
  名称：

  Synthesis, characterization and in vitro anticancer activity of highly cytotoxic trithiolato diruthenium complexes of the type [(η6-p-MeC6H4iPr)2Ru2(μ2-SR1)2(μ2-SR2)]+ containing different thiolato bridges

  摘要：

  A series of cationic dinuclear p-cymene ruthenium complexes containing three thiolato bridges with different substituents at the sulfur atoms, [(eta(6)-p-(MeC6H4Pr)-Pr-i)(2)Ru-2(mu(2)-SR1)(2)(mu(2)-SR2)](+) (R-1 = CH2Ph, R-2 = Ph: 4; R-1 = CH2Ph, R-2 = p-(C6H4Pr)-Pr-i: 5; R-1 = CH2Ph, R-2 = p-(C6H4Bu)-Bu-t: 6; R-1 = CH2Ph, R-2 = p-C6H4OH: 7; R-1 = CH2Ph, R-2 = p-C6H4Br: 8; R-1 = CH2Ph, R-2 = p-C6H4F: 9; R-1 = CH2CH2Ph, R-2 = Ph: 10; R-1 = CH2CH2Ph, R-2 = p-(C6H4Pr)-Pr-i: 11; R-1 = CH2CH2Ph, R-2 = p-(C6H4Bu)-Bu-t: 12; R-1 = CH2CH2Ph, R-2 = p-C6H4OH: 13; R-1 = CH2CH2Ph, R-2 = p-C6H4Br: 14; R-1 = CH2CH2Ph, R-2 = p-C6H4F: 15; R-1 = CH2C6H4-p-Bu-t, R-2 = Ph: 16; R-1 = CH2C6H4-p-Bu-t, R-2 = p-(C6H4Pr)-Pr-i: 17; R-1 = CH2C6H4-p-Bu-t, R-2 = p-(C6H4Bu)-Bu-t: 18; R-1 = CH2C6H4-p-Bu-t, R-2 = p-C6H4OH: 19; R-1 = CH2C6H4-p-Bu-t, R-2 = p-C6H4Br: 20; R-1 = CH2C6H4-p-Bu-t, R-2 = p-C6H4F: 21), have been obtained from the reaction of the neutral dithiolato intermediates [(eta(6)-p-(MeC6H4Pr)-Pr-i)(2)Ru2Cl2(mu(2)-SR1)(2)] (R-1 = CH2Ph: 1; R-1 = CH2CH2Ph: 2; R-1 = CH2C6H4-p-Bu-t: 3) with the corresponding thiophenol (RSH)-S-2. All cationic complexes have been isolated as their chloride salts and fully characterized by spectroscopic and analytical methods. All complexes are highly cytotoxic against human ovarian cancer cells, the IC50 values being in the submicromolar range. The highest activity is shown by complex 6 with IC50 values of 48 nM against the A2780 cell line and 42 nM against the cisplatin-resistant line A2780cisR. This family of cationic trithiolato complexes belongs to the most cytotoxic ruthenium compounds ever reported. The catalytic activity selected representatives for the oxidation of glutathione (GSH) to GSSG has been investigated by NMR spectroscopy. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2013.04.049