N-[2-({2-oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl}sulfanyl)-1,3-benzothiazol-6-yl]-2-{[5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-[2-({2-oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl}sulfanyl)-1,3-benzothiazol-6-yl]-2-{[5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
• 英文别名: N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• 化学式: C₃₅H₃₂N₆O₃S₃
• mdl: MFCD01580538
• 分子量: 680.9
• InChiKey: ZTKJAGXXJINUDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  47
• 可旋转键数：
  12
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  190
• 氢给体数：
  2
• 氢受体数：
  9

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.