(E)-S-phenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzothioate | 1218995-41-5

• 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: (E)-S-phenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzothioate
• 英文别名: S-phenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
• CAS: 1218995-41-5
• 化学式: C₂₃H₂₀O₂S
• 分子量: 360.477
• InChiKey: FXFWECMBRQGCCF-VAWYXSNFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-methoxymethoxy-3,5-dimethylbenzaldehyde 在 盐酸 、 4-二甲氨基吡啶 、 水 、 N,N'-二环己基碳二亚胺 、 sodium hydroxide 、 亚磷酸三乙酯 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 异丙醇 为溶剂， 反应 76.33h， 生成 (E)-S-phenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzothioate
  参考文献：
  名称：

  [EN] SMALL MOLECULES THAT COVALENTLY MODIFY TRANSTHYRETIN
  [FR] PETITES MOLÉCULES QUI MODIFIENT DE FAÇON COVALENTE LA TRANSTHYRÉTINE

  摘要：

  公开号：

  WO2011075210A3

文献信息

• LIGAND-DIRECTED COVALENT MODIFICATION OF PROTEIN
  申请人：Petter Russell C.

  公开号：US20110269244A1

  公开（公告）日：2011-11-03

  The present invention relates to enzyme inhibitors. More specifically, the present invention relates to ligand-directed covalent modification of proteins; method of designing same; pharmaceutical formulation of same; and method of use.

  本发明涉及酶抑制剂。更具体地说，本发明涉及配体导向的蛋白共价修饰；相同设计方法；相同的药物配方；以及使用方法。
• Compounds and Compositions That Bind and Stabilize Transthyretin and Their Use for Inhibiting Transthyretin Amyloidosis and Protein-Protein Interactions
  申请人：The Board of Trustees of the Leland Stanford Junior University

  公开号：US20140179751A1

  公开（公告）日：2014-06-26

  Disclosed herein are compounds and compositions thereof which find use in increasing stability of proteins particularly proteins that tend to misfold and form aggregates. Also provided herein are methods for using these compounds and compositions for increasing stability of proteins and thereby decreasing aggregate formation by these proteins. Also disclosed herein are heterobifunctional compounds that include a TTR binding compound connected to a targeting moiety via a linker, for use in disrupting PPIs of a target protein.

  本文揭示了一些化合物及其组合物，这些化合物可用于增加蛋白质的稳定性，特别是那些易于错误折叠并形成聚集物的蛋白质。本文还提供了使用这些化合物和组合物来增加蛋白质稳定性并从而减少这些蛋白质形成聚集物的方法。本文还揭示了一些异双功能化合物，其中包括通过连接剂将TTR结合化合物连接到靶向基团的，用于破坏目标蛋白质的蛋白质-蛋白质相互作用。
• [EN] TRANSTHYRETIN STABILIZERS AND THEIR USE FOR INHIBITING TRANSTHYRETIN AMYLOIDOSIS AND PROTEIN-PROTEIN INTERACTIONS<br/>[FR] STABILISANTS DE TRANSTHYRÉTINE ET LEUR UTILISATION POUR INHIBER L'AMYLOSE DE LA TRANSTHYRÉTINE ET LES INTERACTIONS PROTÉINE-PROTÉINE
  申请人：UNIV LELAND STANFORD JUNIOR

  公开号：WO2014100227A1

  公开（公告）日：2014-06-26

  Disclosed herein are compounds and compositions thereof which find use in increasing stability of proteins particularly proteins that tend to misfold and form aggregates. Also provided herein are methods for using these compounds and compositions for increasing stability of proteins and thereby decreasing aggregate formation by these proteins. Also disclosed herein are heterobifunctional compounds that include a TTR binding compound connected to a targeting moiety via a linker, for use in disrupting PPIs of a target protein.

  本文公开了一些化合物及其组合物，可用于增加蛋白质的稳定性，特别是那些容易错折和形成聚集体的蛋白质。本文还提供了使用这些化合物和组合物来增加蛋白质稳定性并因此减少这些蛋白质聚集体形成的方法。本文还公开了异二功能化合物，其中包括通过连接剂连接到靶向基团的TTR结合化合物，用于破坏目标蛋白质的PPI。
• SMALL MOLECULES THAT COVALENTLY MODIFY TRANSTHYRETIN
  申请人：Kelly Jeffery W.

  公开号：US20120270938A1

  公开（公告）日：2012-10-25

  A family of covalent kinetic stabilizer compounds that selectively and covalently react with the prominent plasma protein transthyretin in preference to more than 4000 other human plasma proteins is disclosed. A contemplated compound corresponds in structure to Formula I, below, where the various substituents are defined within, and reacts chemoselectively with one or two of four Lys-15 ε-amino groups within the transthyretin tetramer. The crystal structure confirms the binding orientation of the compound substructure and the conjugating amide bond. A covalent transthyretin kinetic stabilizer exhibits superior amyloid inhibition potency, compared to a non-covalent counterpart, and inhibits cytotoxicity associated with amyloidogenesis.

  本文介绍了一类共价动力稳定剂化合物家族，它们选择性地、共价地与突出的血浆蛋白转甲状腺素结合，而不是其他4000多种人类血浆蛋白。一种可考虑的化合物对应于以下的结构式I，其中各取代基在内部定义，并与转甲状腺素四聚体中的一个或两个Lys-15 ε-氨基基团发生化学选择性反应。晶体结构证实了化合物亚结构和结合酰胺键的结合方向。与非共价对应物相比，共价转甲状腺素动力稳定剂表现出优越的淀粉样抑制效能，并抑制与淀粉样生成相关的细胞毒性。
• Small molecules that covalently modify transthyretin
  申请人：Kelly Jeffery W.

  公开号：US08703815B2

  公开（公告）日：2014-04-22

  A family of covalent kinetic stabilizer compounds that selectively and covalently react with the prominent plasma protein transthyretin in preference to more than 4000 other human plasma proteins is disclosed. A contemplated compound corresponds in structure to Formula I, below, where the various substituents are defined within, and reacts chemoselectively with one or two of four Lys-15 ε-amino groups within the transthyretin tetramer. The crystal structure confirms the binding orientation of the compound substructure and the conjugating amide bond. A covalent transthyretin kinetic stabilizer exhibits superior amyloid inhibition potency, compared to a non-covalent counterpart, and inhibits cytotoxicity associated with amyloidogenesis.

  本文披露了一类共价动力学稳定化合物家族，这些化合物具有选择性地与显著的血浆蛋白转甲状腺素共价反应，而不是与其他4000多种人类血浆蛋白反应。所考虑的化合物对应于下面的公式I的结构，其中各个取代基在内部被定义，并且与转甲状腺素四聚体中的四个Lys-15 ε-氨基基团之一或两个发生化学选择性反应。晶体结构证实了化合物亚结构和结合酰胺键的结合方向。共价转甲状腺素动力学稳定剂比非共价对应物具有更优异的淀粉样抑制效能，并抑制与淀粉样生成相关的细胞毒性。