2-Propenoic acid, 4-[4-[[-1-[[-3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butyl ester | 216168-29-5

• 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: 2-Propenoic acid, 4-[4-[[-1-[[-3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butyl ester
• 英文别名: 2-propenoic acid, 4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butyl ester；2-Propenoic acid,4-[4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butyl ester；4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butyl prop-2-enoate
• CAS: 216168-29-5
• 化学式: C₃₈H₅₈O₄S₂
• 分子量: 643.008
• InChiKey: RAONXMYMBKWDIA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.9
• 重原子数：
  44
• 可旋转键数：
  16
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  106
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-Propenoic acid, 4-[4-[[-1-[[-3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butyl ester 在 potassium carbonate 作用下， 以 甲醇 为溶剂， 生成 Phenol, 4-[[-1-[[-3,5-bis(1,1-dimethylethyl)-4-(4-hydroxybutoxy)phenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)-
  参考文献：
  名称：

  Compounds and methods for the inhibition of the expression of VCAM-1

  摘要：

  这项发明涉及用于抑制VCAM-1表达的方法和组合物，特别是用于治疗由VCAM-1介导的疾病，包括心血管和炎症性疾病。

  公开号：

  US06147250A1
• 作为产物：
  描述：

  1H-吲唑,6-溴-4-氯- 、 普罗布考 在 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 为溶剂， 反应 72.0h， 以29%的产率得到2-Propenoic acid, 4-[4-[[-1-[[-3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]butyl ester
  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

文献信息

• Compounds and Methods for the Inhibition of the Expression of VCAM-1
  申请人：Medford Russell M.

  公开号：US20080214660A1

  公开（公告）日：2008-09-04

  This invention is in the area of methods and compositions for the inhibition of the expression of VCAM-1 and, in particular, for the treatment of diseases mediated by VCAM-1, including cardiovascular and inflammatory diseases.

  这项发明涉及VCAM-1表达抑制的方法和组合物，特别是用于治疗由VCAM-1介导的疾病，包括心血管和炎症性疾病。
• Compounds and method for the inhibition of the expression of VCAM-1
  申请人：AtheroGenics, Inc.

  公开号：US07375252B2

  公开（公告）日：2008-05-20

  This invention is in the area of methods and compositions for the inhibition of the expression of VCAM-1 and, in particular, for the treatment of diseases mediated by VCAM-1, including cardiovascular and inflammatory diseases.

  本发明涉及用于抑制VCAM-1表达的方法和组合物，特别是用于治疗由VCAM-1介导的疾病，包括心血管和炎症性疾病的方法和组合物。
• US7183317B2
  申请人：——

  公开号：US7183317B2

  公开（公告）日：2007-02-27