4-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid | 1421492-52-5

• 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: 4-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid
• 英文别名: 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid
• CAS: 1421492-52-5
• 化学式: C₂₈H₂₈F₆N₂O₂
• 分子量: 538.533
• InChiKey: TVEWCMSSGBBIIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  38
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  52.6
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  3,5-双(三氟甲基)苄胺 在 水 、 sodium hydride 、 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 生成 4-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-[3-[(4-methylphenyl)methylamino]propyl]amino]methyl]benzoic acid
  参考文献：
  名称：

  Dual PPAR-delta and PPAR-gamma agonists

  摘要：

  本发明涉及使用于激活过氧化物酶体增殖激活受体（PPAR）-β/δ和/或PPAR-γ的组合物和方法。在某些实施方式中，本发明涉及与PPAR-β/δ和/或PPAR-γ相关的疾病或障碍的治疗化合物和方法。在某些实施方式中，本发明涉及治疗阿尔茨海默病、糖尿病和认知减退的化合物和方法。

  公开号：

  US10844003B1

文献信息

• Design, development and evaluation of novel dual PPARδ/PPARγ agonists
  作者：Symon Gathiaka、Gayani Nanayakkara、Tracey Boncher、Orlando Acevedo、Johnathon Wyble、Sagar Patel、Akash Patel、Mary Elizabeth Shane、Blake Bonkowski、Jason Wieczorek、Yinghui Rong、Kevin Huggins、Forest Smith、Rajesh H. Amin

  DOI：10.1016/j.bmcl.2012.11.060

  日期：2013.2

  Type 2 diabetes is at epidemic proportions and thus development of novel pharmaceutical therapies for improving insulin sensitivity has become of paramount importance. The objectives of the current study were to develop novel dual PPAR gamma/delta agonists without the deleterious side effects associated with full PPAR gamma agonists. Docking simulations of 23 novel compounds within the ligand binding domain of PPAR gamma/delta were performed using AutoDock Vina which consistently reproduced experimental binding poses from known PPAR agonists. Comparisons were made and described with other docking programs AutoDock and Surflex-Dock (from SYBYL-X). Biological evaluation of compounds was accomplished by transcriptional promoter activity assays, quantitative PCR gene analysis for known PPAR gamma/delta targets as well as in vitro assays for lipid accumulation and mitochondrial biogenesis verses known PPAR agonists. We found one (compound 9) out of the 23 compounds evaluated, to be the most potent and selective dual PPAR gamma/delta agonist which did not display the deleterious side effects associated with full PPAR gamma agonists. (c) 2012 Elsevier Ltd. All rights reserved.
• US9422239B1
  申请人：——

  公开号：US9422239B1

  公开（公告）日：2016-08-23
• Dual PPAR-delta and PPAR-gamma agonists
  申请人：Auburn University

  公开号：US10844003B1

  公开（公告）日：2020-11-24

  The present invention relates to compositions and methods using for activating Peroxisomal Proliferator Activating Receptor (PPAR)-β/δ and/or PPAR-γ. In some embodiments, the present invention relates to compounds and methods of treating a disease or disorder associated with PPAR-β/δ and/or PPAR-γ. In some embodiments, present invention relates to compounds and methods of treating Alzheimer's disease, diabetes, and reduced cognition.

  本发明涉及使用于激活过氧化物酶体增殖激活受体（PPAR）-β/δ和/或PPAR-γ的组合物和方法。在某些实施方式中，本发明涉及与PPAR-β/δ和/或PPAR-γ相关的疾病或障碍的治疗化合物和方法。在某些实施方式中，本发明涉及治疗阿尔茨海默病、糖尿病和认知减退的化合物和方法。