HDS02-182 | 769957-05-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: HDS02-182
• CAS: 769957-05-3
• 化学式: C₂₁H₂₆O₅
• 分子量: 358.434
• InChiKey: JPYKBLVYQMGEDE-LTBMSELASA-N

物化性质

• 沸点：
  573.5±50.0 °C(Predicted)
• 密度：
  1.243±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.53
• 重原子数：
  26.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  83.83
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  HDS02-182 、 3-氨甲基吡啶 在 1-羟基苯并三唑 、 N,N-二异丙基乙胺 、 bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate 作用下， 以 二氯甲烷 为溶剂， 以50%的产率得到2-methoxy-N-methylpyrid-3-ylestrone-16-methylcarboxamide
  参考文献：
  名称：

  Novel and Potent 17β-Hydroxysteroid Dehydrogenase Type 1 Inhibitors

  摘要：

  Structure-based drug design using the crystal structure of human 17 beta-hydroxysteroid dehydrogenase type 1 (17 beta-HSD1) led to the discovery of novel, selective, and the most potent inhibitors of 17 beta-HSD1 reported to date. Compounds 1 and 2 contain a side chain with an m-pyridylmethylamide functionality extended from the 16 beta position of a steroid scaffold. A mode of binding is proposed for these inhibitors, and 2 is a steroid-based 17 beta-HSD1 inhibitor with the potential for further development.

  DOI：

  10.1021/jm049045r
• 作为产物：
  描述：

  HDS02-174 在 palladium on activated charcoal sodium hydroxide 、 氢气 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 2.0h， 生成 HDS02-182
  参考文献：
  名称：

  Novel and Potent 17β-Hydroxysteroid Dehydrogenase Type 1 Inhibitors

  摘要：

  Structure-based drug design using the crystal structure of human 17 beta-hydroxysteroid dehydrogenase type 1 (17 beta-HSD1) led to the discovery of novel, selective, and the most potent inhibitors of 17 beta-HSD1 reported to date. Compounds 1 and 2 contain a side chain with an m-pyridylmethylamide functionality extended from the 16 beta position of a steroid scaffold. A mode of binding is proposed for these inhibitors, and 2 is a steroid-based 17 beta-HSD1 inhibitor with the potential for further development.

  DOI：

  10.1021/jm049045r

文献信息

• [EN] 17BETA-HYDROXYSTEROID DEHYDROGENASE INHIBITORS<br/>[FR] COMPOSE
  申请人：STERIX LTD

  公开号：WO2004085457A3

  公开（公告）日：2005-02-03