2-(3-(((6-((3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzamido)ethyl dihydrogen phosphate | 1245613-66-4

• 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-(3-(((6-((3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzamido)ethyl dihydrogen phosphate
• 英文别名: 2-[[3-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)pyridin-3-yl]-methylamino]methyl]benzoyl]amino]ethyl dihydrogen phosphate
• CAS: 1245613-66-4
• 化学式: C₃₀H₃₀Cl₂F₃N₄O₇P
• 分子量: 717.466
• InChiKey: MOHAQKYPACPOPP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  47
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  147
• 氢给体数：
  3
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  乙醇胺磷酸酯 、 2,5-dioxopyrrolidin-1-yl 3-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzoate 在 水 、 碳酸氢钠 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 生成 2-(3-(((6-((3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzamido)ethyl dihydrogen phosphate
  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.