trans-[Pt(S-pyrimidine-4(1H)-one-2-thionate)2(3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane)2] | 1436405-18-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并嘧啶类
• 英文名称: trans-[Pt(S-pyrimidine-4(1H)-one-2-thionate)2(3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane)2]
• 英文别名: trans-[Pt(S-pyrimidine-4(1H)-one-2-thionate)₂(3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane)₂]；trans-[Pt(S-pyrimidine-4(1H)-one-2-thionate)₂(DAPTA)₂]
• CAS: 1436405-18-3
• 化学式: C₂₆H₃₈N₁₀O₆P₂PtS₂
• 分子量: 907.811
• InChiKey: ULMCDUDNCHHBAT-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.09
• 重原子数：
  47.0
• 可旋转键数：
  6.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  179.22
• 氢给体数：
  2.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane 在 sodium ethanolate 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 trans-[Pt(S-pyrimidine-4(1H)-one-2-thionate)2(3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane)2]
  参考文献：
  名称：

  trans-Thionate Derivatives of Pt(II) and Pd(II) with Water-Soluble Phosphane PTA and DAPTA Ligands: Antiproliferative Activity against Human Ovarian Cancer Cell Lines

  摘要：

  A series of PTA and DAPTA platinum(II) and palladium(II) thionate complexes of the type trans-[M(SN)(2)P-2] were prepared from the reaction of cis-[MCl2P2] [M = Pt, Pd; P = PTA (1,3,5-triaza-7-phosphaadamantane), DAPTA (3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane)] with the in situ generated sodium salts of the heterocyclic thiones S-m-methylpyrimidine-2-thione, S-4,6-dimethylpyrimidine-2-thione, S-4,6-dihydroxypyrimidine-2-thione, benzothiazole-2-thione, benzoxazole-2-thione, S-1,3,4,-thiadiazole-2-thione, S-4,5-H-thiazolan-2-thione, and S-primidine-4(1H)-one-2-thione. The X-ray structures of six of the compounds confirm the trans disposition and, only in the case of [Pd2Cl2(S-pyrimidine-4(1H)-one-2-thionate)(2)(PTA)(2)], a dinuclear structure with a Pd-Pd distance of 3.0265(14)angstrom was observed. In vitro cytotoxicities against human ovarian cancer cell lines A2780 and A2780cisR were evaluated for ten complexes showing a high inhibition of cellular growth with a comparable inhibitory potency (IC50) against A2780 cells to that of cisplatin. Notably, the compounds also show significant (up to 7-fold higher) activity in cisplatin-resistant A2780cisR cell lines.

  DOI：

  10.1021/ic4006746