| 1214892-40-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• CAS: 1214892-40-6
• 化学式: C₁₇H₂₆O₅
• 分子量: 310.39
• InChiKey: LYRQICDLULGYSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  22.0
• 可旋转键数：
  11.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  64.99
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 草酰氯 、 二甲基亚砜 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以99%的产率得到methyl 7-((4-methoxybenzyl)oxy)-8-oxooctanoate
  参考文献：
  名称：

  Vorinostat-Like Molecules as Structural, Stereochemical, and Pharmacological Tools

  摘要：

  The inhibitory activity of an omega-alkoxy analogue of the HDAC inhibitor, Vorinostat (SAHA), against the 11 isoforms of HDAC is described and evaluated with regard to structural biology information retrieved through computational methods. Preliminary absorption and metabolism studies were performed, which positioned this compound as a potential candidate for further preclinical studies and delineated measures for improving its pharmacokinetic profile.

  DOI：

  10.1021/ml100028g
• 作为产物：
  描述：

  在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 以95%的产率得到
  参考文献：
  名称：

  Vorinostat-Like Molecules as Structural, Stereochemical, and Pharmacological Tools

  摘要：

  The inhibitory activity of an omega-alkoxy analogue of the HDAC inhibitor, Vorinostat (SAHA), against the 11 isoforms of HDAC is described and evaluated with regard to structural biology information retrieved through computational methods. Preliminary absorption and metabolism studies were performed, which positioned this compound as a potential candidate for further preclinical studies and delineated measures for improving its pharmacokinetic profile.

  DOI：

  10.1021/ml100028g