4-(2,6-二-叔丁基-4-(2-(3,5-二-叔丁基-4-羟基苯基硫代)丙烷-2-基硫代)苯氧基)丁酸 | 216167-95-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(2,6-二-叔丁基-4-(2-(3,5-二-叔丁基-4-羟基苯基硫代)丙烷-2-基硫代)苯氧基)丁酸
• 英文名称: butanoic acid, 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(dimethylethyl)phenoxy]-
• 英文别名: 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butyric acid；2-[4-[[1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-[methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butanoic acid；butanoic acid, 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)4-hydroxyphenyl]thio]-1-methylethyl]-thio]-2,6-bis(1,1-dimethylethyl)phenoxy]；Elsibucol；4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butanoic acid
• CAS: 216167-95-2
• 化学式: C₃₅H₅₄O₄S₂
• 分子量: 602.943
• InChiKey: YHFUPQNXMNMQAK-UHFFFAOYSA-N

物化性质

• 熔点：
  138-139 °C
• 沸点：
  661.8±55.0 °C(Predicted)
• 密度：
  1.10±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  11.5
• 重原子数：
  41
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  117
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N-甲基-D-葡胺 、 4-(2,6-二-叔丁基-4-(2-(3,5-二-叔丁基-4-羟基苯基硫代)丙烷-2-基硫代)苯氧基)丁酸 以 四氢呋喃 、 水 为溶剂， 反应 0.5h， 生成 butanoic acid, 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)4-hydroxyphenyl]thio]-1-methylethyl]-thio]-2,6-bis(1,1-dimethylethyl)phenoxy]-, meglumine salt
  参考文献：
  名称：

  [EN] NOVEL SALT FORMS OF POORLY SOLUBLE PROBUCOL ESTERS AND ETHERS
  [FR] NOUVELLES FORMES DE SELS D'ETHERS ET D'ESTERS DE PROBUCOL FAIBLEMENT SOLUBLES

  摘要：

  提供了公式（I）化合物的有机胺盐及其药用可接受的盐，并用于医学治疗。

  公开号：

  WO2004007423A1
• 作为产物：
  描述：

  普罗布考 在 aluminum oxide 、 potassium fluoride lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-(2,6-二-叔丁基-4-(2-(3,5-二-叔丁基-4-羟基苯基硫代)丙烷-2-基硫代)苯氧基)丁酸
  参考文献：
  名称：

  Discovery of Novel Phenolic Antioxidants as Inhibitors of Vascular Cell Adhesion Molecule-1 Expression for Use in Chronic Inflammatory Diseases

  摘要：

  Vascular cell adhesion molecule-1 (VCAM-1) mediates recruitment of leukocytes to endothelial cells and is implicated in many inflammatory conditions. Since part of the signal transduction pathway that regulates the activation of VCAM-1 expression is redox-sensitive, compounds with antioxidant properties may have inhibitory effects on VCAM-1 expression. Novel phenolic compounds have been designed and synthesized starting from probucol (1). Many of these compounds demonstrated potent inhibitory effects on cytokine-induced VCAM-1 expression and displayed potent antioxidant effects in. vitro. Some of these derivatives (4o, 4p, 4w, and 4x) inhibited lipopolysaccharide (LPS)-induced secretion of pro-inflammatory cytokines such as tumor necrosis factor-alpha (TNF-alpha), interleukin-1beta (IL-1beta), and IL-6 from human peripheral blood mononuclear cells (hPBMCs) in a concentration-dependent manner in vitro and showed antiinflammatory effects in an animal model. Compounds 4ad and 4ae are currently in clinical trials for the treatment of rheumatoid arthritis (RA) and prevention of chronic organ transplant rejection, respectively.

  DOI：

  10.1021/jm049685u
• 作为试剂：
  描述：

  methyl 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butyrate 、 单水氢氧化锂 、 盐酸 在 乙酸乙酯 、 Sodium sulfate-III 、 4-(2,6-二-叔丁基-4-(2-(3,5-二-叔丁基-4-羟基苯基硫代)丙烷-2-基硫代)苯氧基)丁酸 作用下， 以 Methanol tetrahydrofuran water 、 Brine 为溶剂， 反应 4.0h， 以to give 0.60 g of 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butyric acid (Compound A) as a solid的产率得到4-(2,6-二-叔丁基-4-(2-(3,5-二-叔丁基-4-羟基苯基硫代)丙烷-2-基硫代)苯氧基)丁酸
  参考文献：
  名称：

  Compounds and methods for treating transplant rejection

  摘要：

  使用公式中的化合物及其药学上可接受的盐，单独或组合使用，用于移植排斥的治疗，其中取代基在申请中进一步定义。

  公开号：

  US20060189581A1

文献信息

• Process for preparation of probucol derivatives and polymorphic forms thereof
  申请人：Strange L. Matthew

  公开号：US20060025481A1

  公开（公告）日：2006-02-02

  A process is described for the preparation of polymorphic forms of water-soluble derivatives of probucol compounds. The process generally includes reacting a probucol compound with a solution of alkali metal oxide, reacting the salt mixture with a solution of an alkyl or aryl halo-substituted carboxylate, hydrolyzing the resulting compound; and separating a crystalline, polymorphic form of the compound from the hydrolyzing mixture. Polymorphic forms of the probucol compounds are also described.

  描述了一种制备水溶性衍生物的多晶形式的过程。该过程通常包括将probucol化合物与碱金属氧化物溶液反应，将盐混合物与烷基或芳基卤代羧酸酯溶液反应，水解生成的化合物；并从水解混合物中分离出化合物的结晶多晶形式。还描述了probucol化合物的多晶形式。
• Compounds and methods of treating transplant rejection
  申请人：——

  公开号：US20030153536A1

  公开（公告）日：2003-08-14

  The use of compounds of the formula 1 and pharmaceutically acceptable salts thereof, alone or in combination for the treatment of transplant rejection, wherein the substituents are defined in the application.

  使用式1和其药物学上可接受的盐，单独或组合，用于治疗移植排斥反应，其中取代基在申请书中有定义。
• COMPOUNDS FOR THE TREATMENT OF COVID-19
  申请人：Dompe' Farmaceutici S.P.A.

  公开号：EP3875078A1

  公开（公告）日：2021-09-08

  The present invention relates to compounds that are able to inhibt 3CL protease of COVID-19 virus, SARS-Cov-2

  本发明涉及能够抑制 COVID-19 病毒、SARS-Cov-2 病毒的 3CL 蛋白酶的化合物。
• J. Med. Chem. 2004, 47, 6420-6432
  作者：

  DOI：——

  日期：——
• Methods for reducing platelet activation and for the treatment of thrombotic events
  申请人：Scott A.D. Robert

  公开号：US20070213303A1

  公开（公告）日：2007-09-13

  Methods and compositions for the treatment or prophylaxis of a disorder associated with platelet activation or enhanced thrombin activity are provided, that include the administration of an effective amount of a compound of the formula: or its pharmaceutically acceptable salt, ester or prodrug, wherein the substituents are defined herein, optionally in the appropriate pharmaceutically acceptable carrier for the route of administration selected.