3-(2-{2-chloro-4-[3-(2,6-dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-phenyl}-vinyl)-benzoic acid methyl ester | 959801-07-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 3-(2-{2-chloro-4-[3-(2,6-dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-phenyl}-vinyl)-benzoic acid methyl ester
• 英文别名: methyl 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate
• CAS: 959801-07-1
• 化学式: C₂₈H₂₄Cl₃N₃O₃
• 分子量: 556.876
• InChiKey: KRJAOEXWUPZOIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  37
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  66.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(2-{2-chloro-4-[3-(2,6-dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-phenyl}-vinyl)-benzoic acid methyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 3-(2-(2-chloro-4-[3-(2,6-dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-phenyl)-vinyl)-benzoic acid
  参考文献：
  名称：

  Novel heterocyclic scaffolds of GW4064 as farnesoid X receptor agonists

  摘要：

  The farnesoid X receptor (FXR) may play a crucial role in a number of metabolic diseases and, as such, could potentially serve as a target for the development of therapeutics as a treatment for those diseases. Previous work has described GW4064 as an FXR agonist with an interesting activity profile. This manuscript will describe the synthesis of novel analogs of GW4064 and the activity profile of those analogs. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.11.050
• 作为产物：
  描述：

  ethyl 4-methylpent-2-ynoate 在 sodium hydride 、 二异丁基氢化铝 、 caesium carbonate 作用下， 以 四氢呋喃 、 乙醚 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 1.0h， 生成 3-(2-{2-chloro-4-[3-(2,6-dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-phenyl}-vinyl)-benzoic acid methyl ester
  参考文献：
  名称：

  WO2007/140174

  摘要：

  公开号：

文献信息

• COMPOUNDS AND METHODS FOR MODULATING FXR
  申请人：Bell Michael Gregory

  公开号：US20090093524A1

  公开（公告）日：2009-04-09

  Compounds of formula (I) wherein variables are as defined herein and their pharmaceutical compositions and methods of use are disclosed as useful for treating dyslipidemia and related diseases.

  公式（I）的化合物在此定义的变量下披露，它们的制药组合物和使用方法被用于治疗血脂异常和相关疾病。
• Compounds and methods for modulating FXR
  申请人：Eli Lilly and Company

  公开号：US08106077B2

  公开（公告）日：2012-01-31

  Compounds of formula (I) wherein variables are as defined herein and their pharmaceutical compositions and methods of use are disclosed as useful for treating dyslipidemia and related diseases.

  公式（I）的化合物被披露为治疗血脂异常和相关疾病的有用药物组合物，并且其变量定义如本文所述。
• WO2007/140174
  申请人：——

  公开号：——

  公开（公告）日：——
• Novel heterocyclic scaffolds of GW4064 as farnesoid X receptor agonists
  作者：Terrence L. Smalley、Sharon Boggs、Justin A. Caravella、Lihong Chen、Katrina L. Creech、David N. Deaton、Istvan Kaldor、Derek J. Parks

  DOI：10.1016/j.bmcl.2014.11.050

  日期：2015.1

  The farnesoid X receptor (FXR) may play a crucial role in a number of metabolic diseases and, as such, could potentially serve as a target for the development of therapeutics as a treatment for those diseases. Previous work has described GW4064 as an FXR agonist with an interesting activity profile. This manuscript will describe the synthesis of novel analogs of GW4064 and the activity profile of those analogs. (C) 2014 Elsevier Ltd. All rights reserved.