methyl 3-(3-(5-((4-methoxybenzyl)oxy)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-3-methylbutanoate | 1208866-71-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: methyl 3-(3-(5-((4-methoxybenzyl)oxy)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
• CAS: 1208866-71-0
• 化学式: C₂₁H₂₃N₃O₅
• 分子量: 397.431
• InChiKey: GYVIDQYWAJDUJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.56
• 重原子数：
  29.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  96.57
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  methyl 3-(3-(5-((4-methoxybenzyl)oxy)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-3-methylbutanoate 在 盐酸 、 溶剂黄146 作用下， 反应 1.5h， 生成
  参考文献：
  名称：

  Discovery of a Biaryl Cyclohexene Carboxylic Acid (MK-6892): A Potent and Selective High Affinity Niacin Receptor Full Agonist with Reduced Flushing Profiles in Animals as a Preclinical Candidate

  摘要：

  Biaryl cyclohexene carboxylic acids were discovered as full and potent niacin receptor (GPR109A) agonists. Compound le (MK-6892) displayed excellent receptor activity, good PK across species, remarkably clean off-target profiles, good ancillary pharmacology, and superior therapeutic window over niacin regarding the FFA reduction versus vasodilation in rats and dogs.

  DOI：

  10.1021/jm100022r
• 作为产物：
  描述：

  2,2-二甲基琥珀酸酐 、 4-(4-methoxybenzyloxy)-2-hydroxyamidinylpyridine 、 三甲基硅烷化重氮甲烷 在 溶剂黄146 作用下， 以 N-甲基吡咯烷酮 、 二氯甲烷 为溶剂， 反应 0.83h， 生成 methyl 3-(3-(5-((4-methoxybenzyl)oxy)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2,2-dimethylpropanoate 、 methyl 3-(3-(5-((4-methoxybenzyl)oxy)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
  参考文献：
  名称：

  Discovery of a Biaryl Cyclohexene Carboxylic Acid (MK-6892): A Potent and Selective High Affinity Niacin Receptor Full Agonist with Reduced Flushing Profiles in Animals as a Preclinical Candidate

  摘要：

  Biaryl cyclohexene carboxylic acids were discovered as full and potent niacin receptor (GPR109A) agonists. Compound le (MK-6892) displayed excellent receptor activity, good PK across species, remarkably clean off-target profiles, good ancillary pharmacology, and superior therapeutic window over niacin regarding the FFA reduction versus vasodilation in rats and dogs.

  DOI：

  10.1021/jm100022r