7-(2-HO-3-O-Tolyloxy-PR)-3-ME-8-(2-oxo-propylsulfanyl)-3,7-2H-purine-2,6-dione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 7-(2-HO-3-O-Tolyloxy-PR)-3-ME-8-(2-oxo-propylsulfanyl)-3,7-2H-purine-2,6-dione
• 英文别名: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
• 化学式: C₁₉H₂₂N₄O₅S
• 分子量: 418.5
• InChiKey: NBLCOLRLFMZHKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  139
• 氢给体数：
  2
• 氢受体数：
  7

文献信息

• INHIBITORS OF dUTPase
  申请人：Ladner Robert D.

  公开号：US20110212467A1

  公开（公告）日：2011-09-01

  Evidence demonstrating that elevated expression of dUTPase protects breast cancer cells from the expansion of the intracellular uracil pool, translating to reduced growth inhibition following treatment with 5-FU is provided. The implementation of in silica drug development techniques to identify and develop small molecule inhibitors of dUTPase are reported. As 5-FU and the oral 5-FU pro-drug capecitabine remain central agents in the treatment of a variety of malignancies, the clinical utility of a small molecule inhibitor to dUTPase represents a viable strategy to improve the clinical efficacy of these mainstay chemotherapeutic agents.