4-((6-((5-Cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)methoxy)benzoic acid | 1245613-73-3

• 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-((6-((5-Cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)methoxy)benzoic acid
• 英文别名: 4-[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)pyridin-3-yl]methoxy]benzoic acid
• CAS: 1245613-73-3
• 化学式: C₂₇H₁₉Cl₂F₃N₂O₅
• 分子量: 579.359
• InChiKey: JOZXHDKXAOETJV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  39
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  94.7
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  methyl 4-((6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)methoxy)benzoate 在 水 、 lithium hydroxide 作用下， 反应 5.0h， 生成 4-((6-((5-Cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)methoxy)benzoic acid
  参考文献：
  名称：

  Synthesis and pharmacological validation of a novel series of non-steroidal FXR agonists

  摘要：

  To overcome the known liabilities of GW4064 a series of analogs were synthesized where the stilbene double bond is replaced by an oxymethylene or amino-methylene linker connecting a terminal benzoic acid with a substituted heteroaryl in the middle ring position. As a result we discovered compounds with increased potency in vitro that cause dose-dependent reduction of plasma triglycerides and cholesterol in db/db mice down to 2 x 1 mg/kg/day upon oral administration. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.084

文献信息

• Synthesis and pharmacological validation of a novel series of non-steroidal FXR agonists
  作者：Ulrich Abel、Thomas Schlüter、Andreas Schulz、Eva Hambruch、Christoph Steeneck、Martin Hornberger、Thomas Hoffmann、Sanja Perović-Ottstadt、Olaf Kinzel、Michael Burnet、Ulrich Deuschle、Claus Kremoser

  DOI：10.1016/j.bmcl.2010.06.084

  日期：2010.8

  To overcome the known liabilities of GW4064 a series of analogs were synthesized where the stilbene double bond is replaced by an oxymethylene or amino-methylene linker connecting a terminal benzoic acid with a substituted heteroaryl in the middle ring position. As a result we discovered compounds with increased potency in vitro that cause dose-dependent reduction of plasma triglycerides and cholesterol in db/db mice down to 2 x 1 mg/kg/day upon oral administration. (c) 2010 Elsevier Ltd. All rights reserved.