1-[2-[2-methoxy-4-[(2S,3R)-4-(4-methoxy-3-methylphenyl)-2,3-dimethylbutyl]phenoxy]ethyl]-4-methylimidazol-2-amine

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 二苄基丁烷木脂素
• 英文名称: 1-[2-[2-methoxy-4-[(2S,3R)-4-(4-methoxy-3-methylphenyl)-2,3-dimethylbutyl]phenoxy]ethyl]-4-methylimidazol-2-amine
• 化学式: C₂₇H₃₇N₃O₃
• 分子量: 451.6
• InChiKey: ZQBBSCVMJBYUIO-MOPGFXCFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  33
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  71.5
• 氢给体数：
  1
• 氢受体数：
  5

文献信息

• CONJUGATES OF NITROIMIDAZOLES AND THEIR USE AS CHEMOTHERAPEUTIC AGENTS
  申请人：Huang Ru Chih C.

  公开号：US20140186266A1

  公开（公告）日：2014-07-03

  Novel compounds which are derivatives of tetra-O-methyl nordihydroguaiaretic acid (NDGA), as well as pharmaceutically acceptable salts, solvates, and stereoisomers thereof are provided. These NDGA derivatives have a nitroimidazole moiety and these derivatives show preferential toxicity to hypoxic cells as hypoxic cytotoxins. Their cytotoxicity toward hypoxic cells is a result of abstraction of hydrogen from target molecules by free radicals formed in the reduction of the nitro group. This makes the disclosed compounds an effective anti cancer drug because hypoxic cells are generally considered to be more resistant to anti cancer drugs than normal cells. Pharmaceutical compositions comprising such compounds, as well as methods of use, and treatment for cancers, including hepatocellular carcinoma, breast cancer and prostate cancer, are also provided.

  本发明提供了一种四-O-甲基去氢雪松酸（NDGA）衍生物的新化合物，以及其药学上可接受的盐、溶剂和立体异构体。这些NDGA衍生物具有亚硝基咪唑基团，这些衍生物显示出对缺氧细胞的优先毒性，作为缺氧细胞毒素。它们对缺氧细胞的细胞毒性是由于在还原亚硝基团的过程中形成的自由基从目标分子中提取氢原子而产生的。这使得所披露的化合物成为一种有效的抗癌药物，因为缺氧细胞通常被认为比正常细胞更耐受抗癌药物。还提供了包括这些化合物的制药组合物，以及使用方法和治疗癌症（包括肝细胞癌、乳腺癌和前列腺癌）的方法。
• US9084779B2
  申请人：——

  公开号：US9084779B2

  公开（公告）日：2015-07-21