[chlorido(p-cymene)-(1,3-dimethyl-4-acetyl-5-pyrazolonato)ruthenium(II)] | 1579305-76-2

• 英文名称: [chlorido(p-cymene)-(1,3-dimethyl-4-acetyl-5-pyrazolonato)ruthenium(II)]
• CAS: 1579305-76-2
• 化学式: C₁₇H₂₃ClN₂O₂Ru
• 分子量: 423.905
• InChiKey: CLMWMNGFBHOPQN-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  水 、 [chlorido(p-cymene)-(1,3-dimethyl-4-acetyl-5-pyrazolonato)ruthenium(II)] 、 silver tetrafluoroborate 以 乙腈 为溶剂， 反应 2.0h， 以85%的产率得到[aqua-(η⁶-p-cymene)-(1,3-dimethyl-4-acetyl-5-pyrazolonato)ruthenium(II)] tetrafluoroborate
  参考文献：
  名称：

  Synthesis, Characterization, and Antitumor Activity of Water-Soluble (Arene)ruthenium(II) Derivatives of 1,3-Dimethyl-4-acylpyrazolon-5-ato Ligands. First Example of Ru(arene)(ligand) Antitumor Species Involving Simultaneous Ru–N7(guanine) Bonding and Ligand Intercalation to DNA

  摘要：

  We report on the synthesis of novel water-soluble [(arene)Ru-II(Q)Cl] and [(arene)Ru-II(Q)(X)]BF4 compounds (arene = p-cymene, benzene, hexamethylbenzene; HQ = 1,3-dimethyl-4-R-(C=O)-5-pyrazolone, HQ(Me), R = methyl, HQ(Ph), R = phenyl, HQ(Naph), R = naphthyl; X = H2O, 9-ethylguanine), and their in vitro antitumor activity toward the cell lines MCF7 (HTB-22, human breast adenocarcinoma), HCT116 (CCL-247, human colorectal carcinoma), A2780 (human ovarian carcinoma), A549 (CCL-185, human lung carcinoma), and U87 MG (HTB-1, human glioblastoma). The X-ray crystal structures of two complexes were determined. One of them, {chlorido-(p-cymene)-[(1,3-dimethyl-4-(1-naphthoyl)-pyrazolon-5-ato]ruthenium(II)}, was also studied with density functional theory methods and was selected for docking on a DNA octamer showing intercalation between DNA bases by the naphthyl moiety and for Ru-N7(guanine) bonding.

  DOI：

  10.1021/ic403170y
• 作为产物：
  描述：

  [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂ 、 1-(5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 4.5h， 以66%的产率得到[chlorido(p-cymene)-(1,3-dimethyl-4-acetyl-5-pyrazolonato)ruthenium(II)]
  参考文献：
  名称：

  Synthesis, Characterization, and Antitumor Activity of Water-Soluble (Arene)ruthenium(II) Derivatives of 1,3-Dimethyl-4-acylpyrazolon-5-ato Ligands. First Example of Ru(arene)(ligand) Antitumor Species Involving Simultaneous Ru–N7(guanine) Bonding and Ligand Intercalation to DNA

  摘要：

  We report on the synthesis of novel water-soluble [(arene)Ru-II(Q)Cl] and [(arene)Ru-II(Q)(X)]BF4 compounds (arene = p-cymene, benzene, hexamethylbenzene; HQ = 1,3-dimethyl-4-R-(C=O)-5-pyrazolone, HQ(Me), R = methyl, HQ(Ph), R = phenyl, HQ(Naph), R = naphthyl; X = H2O, 9-ethylguanine), and their in vitro antitumor activity toward the cell lines MCF7 (HTB-22, human breast adenocarcinoma), HCT116 (CCL-247, human colorectal carcinoma), A2780 (human ovarian carcinoma), A549 (CCL-185, human lung carcinoma), and U87 MG (HTB-1, human glioblastoma). The X-ray crystal structures of two complexes were determined. One of them, {chlorido-(p-cymene)-[(1,3-dimethyl-4-(1-naphthoyl)-pyrazolon-5-ato]ruthenium(II)}, was also studied with density functional theory methods and was selected for docking on a DNA octamer showing intercalation between DNA bases by the naphthyl moiety and for Ru-N7(guanine) bonding.

  DOI：

  10.1021/ic403170y