Ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate

• 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: Ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
• 化学式: C₂₂H₂₇ClN₆O₄
• mdl: MFCD04466396
• 分子量: 474.9
• InChiKey: NCBAIPTUFVKRLZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  91.2
• 氢给体数：
  0
• 氢受体数：
  6

文献信息

• [EN] SMALL MOLECULE ALDEHYDE DEHYDROGENASE INHIBITORS AND METHODS OF USE THEREOF<br/>[FR] PETITES MOLÉCULES INHIBITEURS DES ALDÉHYDE-DÉSHYDROGÉNASES ET LEURS MÉTHODES D'UTILISATION
  申请人：US HEALTH

  公开号：WO2016086008A1

  公开（公告）日：2016-06-02

  Described herein are compounds, salts and solvates of the formula (I). Certain compounds of formula (I) are potent and selective inhibitors of aldehyde dehydrogenases (ALDH), a family of enzymes that play a critical role in detoxification of various cytotoxic xenogenic and biogenic aldehydes. As such, compounds of formula (I) are useful for treating disorders in which ALDH inhibition is needed, including cancer, inflammatory disorders, and obesity. The disclosure also includes compositions, and methods for inhibiting aldehyde dehydrogenases (ALDH).

  本发明涉及公式(I)的化合物、盐和溶剂化物。公式(I)的某些化合物是醛脱氢酶(ALDH)的强效和选择性抑制剂，ALDH是一类在解毒各种细胞毒性的异生物质和生物源性醛方面发挥关键作用的酶。因此，公式(I)的化合物可用于治疗需要ALDH抑制的疾病，包括癌症、炎症性疾病和肥胖。本发明还包括用于抑制醛脱氢酶(ALDH)的组合物和方法。