(OC-6-42)-diammineglycolatobis((4-propyloxy)-4-oxobutanoato)platinum(IV) | 1416432-18-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (OC-6-42)-diammineglycolatobis((4-propyloxy)-4-oxobutanoato)platinum(IV)
• CAS: 1416432-18-2
• 化学式: C₁₆H₃₀N₂O₁₁Pt
• 分子量: 621.501
• InChiKey: PDNIXLAGAJKEKA-UHFFFAOYSA-K

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

• 作为产物：
  描述：

  (OC-6-42)-diamminebis(3-carboxypropanoato)glycolatoplatinum(IV) 、 环戊胺 在 N,N'-羰基二咪唑 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.17h， 以33%的产率得到(OC-6-42)-diammineglycolatobis((4-propyloxy)-4-oxobutanoato)platinum(IV)
  参考文献：
  名称：

  Theoretical Investigations and Density Functional Theory Based Quantitative Structure–Activity Relationships Model for Novel Cytotoxic Platinum(IV) Complexes

  摘要：

  Octahedral platinum(IV) complexes are promising candidates in the fight against cancer. In order to rationalize the further development of this class of compounds, detailed studies on their mechanisms of action, toxicity, and resistance must be provided and structure activity relationships must be drawn. Herein, we report on theoretical and QSAR investigations of a series of 53 novel bis-, tins-, and tetrakis(carboxylato)platinum(IV) complexes, synthesized and tested for cytotoxicity in our laboratories. The hybrid DFT functional wb97x was used for optimization of the structure geometry and calculation of the descriptors. Reliable and robust QSAR models with good explanatory and predictive properties were obtained for both the cisplatin sensitive cell line CH1 and the intrinsically cisplatin resistant cell line SW480, with a set of four descriptors.

  DOI：

  10.1021/jm3016427