RuCl(acetonitrile)3(HOC17H6N3O2F) | 1093385-57-9

• 英文名称: RuCl(acetonitrile)3(HOC17H6N3O2F)
• CAS: 1093385-57-9；1093743-90-8
• 化学式: C₂₃H₁₆ClFN₆O₃Ru
• 分子量: 579.94
• InChiKey: UUSUOGQERIVAAF-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：

  2-苯胺甲基吡啶 、 一氧化碳 、 RuCl(acetonitrile)3(HOC17H6N3O2F) 以 N,N-二甲基甲酰胺 为溶剂， 生成 rac-RuCl(CO)(2-(N-phenylaminomethyl)pyridine)(C17H7N3O3F)
  参考文献：
  名称：

  Targeting Large Kinase Active Site with Rigid, Bulky Octahedral Ruthenium Complexes

  摘要：

  A strategy for targeting protein kinases with large ATP-binding sites by using bulky and rigid octahedral ruthenium complexes as structural scaffolds is presented. A highly potent and selective GSK3 and Pim1 half-sandwich complex NP309 was successfully converted into a PAK1 inhibitor by making use of the large octahedral compounds Lambda-FL172 and Lambda-FL411 in which the cyclopentadienyl moiety of NP309 is replaced by a chloride and sterically demanding diimine ligands. A 1.65 A cocrystal structure of PAK1 with Lambda-FL172 reveals how the large coordination sphere of the ruthenium complex matches the size of the active site and serves as a yardstick to discriminate between otherwise closely related binding sites.

  DOI：

  10.1021/ja805555a
• 作为产物：
  描述：

  RuCl(acetonitrile)3((TBSO)(TBS)C17H5N3O2F) 在 四丁基氟化铵 作用下， 以 not given 为溶剂， 以45%的产率得到RuCl(acetonitrile)3(HOC17H6N3O2F)
  参考文献：
  名称：

  Targeting Large Kinase Active Site with Rigid, Bulky Octahedral Ruthenium Complexes

  摘要：

  A strategy for targeting protein kinases with large ATP-binding sites by using bulky and rigid octahedral ruthenium complexes as structural scaffolds is presented. A highly potent and selective GSK3 and Pim1 half-sandwich complex NP309 was successfully converted into a PAK1 inhibitor by making use of the large octahedral compounds Lambda-FL172 and Lambda-FL411 in which the cyclopentadienyl moiety of NP309 is replaced by a chloride and sterically demanding diimine ligands. A 1.65 A cocrystal structure of PAK1 with Lambda-FL172 reveals how the large coordination sphere of the ruthenium complex matches the size of the active site and serves as a yardstick to discriminate between otherwise closely related binding sites.

  DOI：

  10.1021/ja805555a