(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid | 1207065-26-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
• CAS: 1207065-26-6
• 化学式: C₂₇H₄₆O₄
• 分子量: 434.66
• InChiKey: HSINOMROUCMIEA-GVACUKMWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  甲醇 、 (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid 在 对甲苯磺酸 作用下， 反应 1.5h， 以97%的产率得到methyl 3α,7α-dihydroxy-23-methyl-6α-ethyl-5β-cholan-24-oate
  参考文献：
  名称：

  [EN] TGR5 MODULATORS AND METHODS OF USE THEREOF
  [FR] MODULATEURS DE TGR5 ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  公开号：

  WO2010014836A3
• 作为产物：
  描述：

  在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 以76%的产率得到(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
  参考文献：
  名称：

  [EN] SULFONYLAMINOCARBONYL DERIVATIVE, PHARMACEUTICAL COMPOSITION AND USES THEREOF
  [FR] DÉRIVÉ SULFONYLAMINOCARBONYLE, COMPOSITION PHARMACEUTIQUE ET UTILISATIONS ASSOCIÉES

  摘要：

  本公开涉及一种式(I)的磺酰氨基甲酰衍生物和/或其药用可接受盐，包括该式(I)的磺酰氨基甲酰衍生物和/或其药用可接受盐的药物组合物，其制备方法以及在治疗FXR和/或TGR5介导的疾病中的应用，包括原发性胆汁性肝硬化、非酒精性脂肪肝、门静脉高压、胆酸性腹泻和胆汁淤积、2型糖尿病和肥胖症等。

  公开号：

  WO2016173493A1

文献信息

• Bile acid receptor agonism for treating addiction
  申请人：Vanderbilt University

  公开号：US10064876B2

  公开（公告）日：2018-09-04

  Compositions and methods for treating addiction in a subject are disclosed. In particular, compositions and methods for treating addiction to a dopaminergic psychostimulant are disclosed. In some embodiments, addiction is treated by agonizing bile acid receptors in the subject. For example, in some embodiments, the method comprises administering to the subject a therapeutically effective amount of a composition comprising a therapeutically effective amount of a bile acid receptor agonist. In some embodiments, the method comprises surgically diverting bile acids in the subject in a manner suitable to increase circulating bile acids in the subject.

  本发明公开了用于治疗受试者成瘾的组合物和方法。特别是，公开了治疗多巴胺能精神兴奋剂成瘾的组合物和方法。在一些实施方案中，通过激动受试者体内的胆汁酸受体来治疗成瘾。例如，在一些实施方案中，该方法包括向受试者施用治疗有效量的组合物，该组合物包含治疗有效量的胆汁酸受体激动剂。在一些实施方案中，该方法包括以适合增加受试者体内循环胆汁酸的方式，通过手术转移受试者体内的胆汁酸。
• BILE ACID RECEPTOR AGONISM FOR TREATING ADDICTION
  申请人：Vanderbilt University

  公开号：US20170020894A1

  公开（公告）日：2017-01-26

  Compositions and methods for treating addiction in a subject are disclosed. In particular, compositions and methods for treating addiction to a dopaminergic psychostimulant are disclosed. In some embodiments, addiction is treated by agonizing bile acid receptors in the subject. For example, in some embodiments, the method comprises administering to the subject a therapeutically effective amount of a composition comprising a therapeutically effective amount of a bile acid receptor agonist. In some embodiments, the method comprises surgically diverting bile acids in the subject in a manner suitable to increase circulating bile acids in the subject.
• [EN] SULFONYLAMINOCARBONYL DERIVATIVE, PHARMACEUTICAL COMPOSITION AND USES THEREOF<br/>[FR] DÉRIVÉ SULFONYLAMINOCARBONYLE, COMPOSITION PHARMACEUTIQUE ET UTILISATIONS ASSOCIÉES
  申请人：SHANGHAI DE NOVO PHARMATECH CO LTD

  公开号：WO2016173493A1

  公开（公告）日：2016-11-03

  This disclosure is related to a sulfonylaminocarbonyl derivative of formula (I) and/or a pharmaceutically acceptable salt thereof, a pharmaceutical composition comprising the sulfonylaminocarbonyl derivatives of formula (I) and/or a pharmaceutically acceptable salt thereof, preparation methods thereof, and use thereof in treating FXR and/or TGR5 mediated diseases, including primary biliary cirrhosis, nonalcoholic fatty liver, portal hypertension, bile acid diarrhea and cholestasis, type II diabetes and obesity, etc.

  本公开涉及一种式(I)的磺酰氨基甲酰衍生物和/或其药用可接受盐，包括该式(I)的磺酰氨基甲酰衍生物和/或其药用可接受盐的药物组合物，其制备方法以及在治疗FXR和/或TGR5介导的疾病中的应用，包括原发性胆汁性肝硬化、非酒精性脂肪肝、门静脉高压、胆酸性腹泻和胆汁淤积、2型糖尿病和肥胖症等。
• [EN] TGR5 MODULATORS AND METHODS OF USE THEREOF<br/>[FR] MODULATEURS DE TGR5 ET LEURS PROCÉDÉS D'UTILISATION
  申请人：INTERCEPT PHARMACEUTICALS INC

  公开号：WO2010014836A3

  公开（公告）日：2010-04-01