3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-isopropyl-4-isoxazolyl]methoxy}anilino)carbonyl]benzoic acid | 700835-05-8

• 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: 3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-isopropyl-4-isoxazolyl]methoxy}anilino)carbonyl]benzoic acid
• 英文别名: 3-[[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]carbamoyl]benzoic acid
• CAS: 700835-05-8
• 化学式: C₂₇H₂₁Cl₃N₂O₅
• 分子量: 559.833
• InChiKey: VNSPMTLPZYYNIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-氨基-3-氯苯酚 在 咪唑 、 四丁基氟化铵 、 potassium carbonate 、 甲基磺酰氯 、 三乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-[(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-isopropyl-4-isoxazolyl]methoxy}anilino)carbonyl]benzoic acid
  参考文献：
  名称：

  E297G mutated bile salt export pump (BSEP) function enhancers derived from GW4064: Structural development study and separation from farnesoid X receptor-agonistic activity

  摘要：

  Bile salt export pump (BSEP) is a member of the ATP-binding cassette transmembrane transporter family and mediates biliary excretion of bile acids from hepatocytes. Several BSEP mutants, including Glu297Gly (E297G) and Asp482Gly (D482G), cause progressive familial intrahepatic cholestasis type 2. We previously found that compounds based on GW4064, a representative farnesoid X receptor (FXR) agonist, enhanced E297G BSEP transport activity. Here, we conducted a structure-activity relationship analysis of GW4064 derivatives aimed at separating E297G BSEP-function-promoting activity and FXR-agonistic activity. Among newly synthesized reversed-amide derivatives of previously reported GW4064 analogs 2a-2f, we identified 7c as a selective BSEP function enhancer. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.099

文献信息

• [EN] FARNESOID X RECEPTOR AGONISTS<br/>[FR] AGONISTES DE RECEPTEUR FARNESOIDE X
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2004048349A1

  公开（公告）日：2004-06-10

  The invention relates to a compound of formula (I) useful as an agonist for FXR: wherein all variables are as defined herein and to pharmaceutical compositions, methods of using, and processes for preparing the same.

  本发明涉及一种具有以下式子(I)的化合物，用作FXR的激动剂：其中，所有变量均如本文所定义，并且涉及制备该化合物的制药组合物、使用方法和制备过程。
• Farnesoid x receptor agonists
  申请人：Boggs D Sharon

  公开号：US20060258725A1

  公开（公告）日：2006-11-16

  The invention relates to a compound of formula (I): wherein all variables are as defined herein and to pharmaceutical compositions, methods of using, and processes for preparing the same.

  本发明涉及以下化合物的公式(I)：其中所有变量如定义所述，以及制备药物组合物，使用方法和过程。
• FARNESOID X RECEPTOR AGONISTS
  申请人：SmithKline Beecham Corporation

  公开号：EP1562915A1

  公开（公告）日：2005-08-17
• 4-Biarylyl-1-Phenylazetidin-2-One Glucuronide Derivatives for Hypercholesterolemia
  申请人：Martinez Eduardo J.

  公开号：US20080194494A1

  公开（公告）日：2008-08-14

  The invention relates to a chemical genus of 4-biarylyl-1-phenylazetidin-2-ones useful for the treatment of hypercholesterolemia and other disorders, having general formula: Pharmaceutical compositions and methods for treating cholesterol- and lipid-associated diseases are also disclosed.
• US7319109B2
  申请人：——

  公开号：US7319109B2

  公开（公告）日：2008-01-15