butanoic acid, 4-hydroxy-, 4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenyl ester | 216167-88-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: butanoic acid, 4-hydroxy-, 4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenyl ester
• 英文别名: 4-Hydroxy-butyric acid 2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxy-phenylsulfanyl)-1-methyl-ethylsulfanyl]-phenyl ester；[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 4-hydroxybutanoate
• CAS: 216167-88-3
• 化学式: C₃₅H₅₄O₄S₂
• 分子量: 602.943
• InChiKey: OPXOZYDWFUETRE-UHFFFAOYSA-N

物化性质

• 沸点：
  640.6±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
• 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

• 作为产物：
  描述：

  普罗布考 在 硼烷 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 butanoic acid, 4-hydroxy-, 4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenyl ester
  参考文献：
  名称：

  Novel phenolic antioxidants as multifunctional inhibitors of inducible VCAM-1 expression for use in atherosclerosis

  摘要：

  A series of novel phenolic compounds has been discovered as potent inhibitors of TNF-alpha-inducible expression of vascular cell adhesion molecule-1 (VCAM-1) with concurrent antioxidant and lipid-modulating properties. Optimization of these multifunctional agents led to the identification of 3a (AGI-1067) as a clinical candidate with demonstrated efficacies in animal models of atherosclerosis and hyperlipidemia. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00516-4

文献信息

• Novel phenolic antioxidants as multifunctional inhibitors of inducible VCAM-1 expression for use in atherosclerosis
  作者：Charles Q. Meng、Patricia K. Somers、Carolyn L. Rachita、Lisa A. Holt、Lee K. Hoong、X.Sharon Zheng、Jacob E. Simpson、Russell R. Hill、Lynda K. Olliff、Charles Kunsch、Cynthia L. Sundell、Sampath Parthasarathy、Uday Saxena、James A. Sikorski、Martin A. Wasserman

  DOI：10.1016/s0960-894x(02)00516-4

  日期：2002.9

  A series of novel phenolic compounds has been discovered as potent inhibitors of TNF-alpha-inducible expression of vascular cell adhesion molecule-1 (VCAM-1) with concurrent antioxidant and lipid-modulating properties. Optimization of these multifunctional agents led to the identification of 3a (AGI-1067) as a clinical candidate with demonstrated efficacies in animal models of atherosclerosis and hyperlipidemia. (C) 2002 Elsevier Science Ltd. All rights reserved.