[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[(4S,5S)-5-prop-2-ynoxydithian-4-yl]oxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 4-oxopentanoate

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘧啶核苷酸
• 英文名称: [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[(4S,5S)-5-prop-2-ynoxydithian-4-yl]oxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 4-oxopentanoate
• 化学式: C₅₃H₅₉N₄O₁₉PS₂
• 分子量: 1151.2
• InChiKey: ITAMXBPDXDAYAQ-LXYXJXFSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  79
• 可旋转键数：
  26
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  311
• 氢给体数：
  2
• 氢受体数：
  21

文献信息

• [EN] DISULFIDE MASKED PRODRUG COMPOSITIONS AND METHODS<br/>[FR] COMPOSITIONS DE PROMÉDICAMENT MASQUÉ À BASE DE DISULFURE ET MÉTHODES ASSOCIÉES
  申请人：MERCK SHARP & DOHME

  公开号：WO2014088920A1

  公开（公告）日：2014-06-12

  The present invention relates to disulfide masked prodrug compounds, compositions and methods that are amenable to bioactivation by a reducing agent such as glutathione. Such disulfide based compounds, compositions, and methods can be useful, for example, in providing novel prodrugs for use as therapeutics. The prodrug compounds, compositions and methods of the invention feature a conformationally restricted disulfide phosphotriester moiety to mask anionic charge. The conformationally restricted disulfide phosphotriester moiety can also serve as a scaffold to attach a helper molecule, such as targeting moieties, immunnosuppression moieties, solubility enhancing moieties etc.

  本发明涉及掩蔽二硫键的前药化合物、组合物和方法，这些化合物、组合物和方法可被还原剂如谷胱甘肽生物活化。这些基于二硫键的化合物、组合物和方法可以用作治疗的新型前药。本发明的前药化合物、组合物和方法具有构象限制的二硫键磷酸三酯基团来掩盖阴离子电荷。这种构象限制的二硫键磷酸三酯基团也可以作为一个支架来连接辅助分子，例如靶向分子、免疫抑制分子、增溶分子等。
• DISULFIDE MASKED PRODRUG COMPOSITIONS AND METHODS
  申请人：Butora Gabor

  公开号：US20150315226A1

  公开（公告）日：2015-11-05

  The present invention relates to disulfide masked prodrug compounds, compositions and methods that are amenable to bioactivation by a reducing agent such as glutathione. Such disulfide based compounds, compositions, and methods can be useful, for example, in providing novel prodrugs for use as therapeutics.

  本发明涉及掩蔽二硫键的前药化合物、组合物和方法，这些化合物、组合物和方法可通过还原剂如谷胱甘肽进行生物活化。这种基于二硫键的化合物、组合物和方法可以用作治疗学中的新型前药。
• US9884886B2
  申请人：——

  公开号：US9884886B2

  公开（公告）日：2018-02-06