2-(2-(1-heptyl-3-(4-methoxyphenyl)ureido)-2,3-dihydro-1H-inden-5-ylthio)-2-methylpropanoic acid | 1000817-57-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(2-(1-heptyl-3-(4-methoxyphenyl)ureido)-2,3-dihydro-1H-inden-5-ylthio)-2-methylpropanoic acid
• 英文别名: 2-[[2-[heptyl-[(4-methoxyphenyl)carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid
• CAS: 1000817-57-1
• 化学式: C₂₈H₃₈N₂O₄S
• 分子量: 498.687
• InChiKey: YWDDPNCOYGCBKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  35
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  104
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 2-(2-(1-heptyl-3-(4-methoxyphenyl)ureido)-2,3-dihydro-1H-inden-5-ylthio)-2-methylpropanoic acid
  参考文献：
  名称：

  Design and synthesis of indane-ureido-thioisobutyric acids: A novel class of PPARα agonists

  摘要：

  A series of aminoindane derivatives were synthesized and shown to be potent PPAR alpha agonists. The compounds were obtained as racemates in 12 steps, and tested for PPARa activation and PPAR alpha mediated induction of the HD gene. SAR was developed by variation to the core structure as shown within. Oral bioavailability was demonstrated in a Sprague-Dawley rat, while efficacy to reduce plasma triglycerides and plasma glucose was demonstrated in db/db mice. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.10.041