[(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate | 1592904-17-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate
• CAS: 1592904-17-0
• 化学式: C₂₆H₃₉N₃O₄S₃
• 分子量: 553.811
• InChiKey: VPCCYACKEKRLCA-SAYVGIAESA-N

物化性质

• 密度：
  1.22±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  36
• 可旋转键数：
  18
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  177
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  在 RuCl2(1,3-dimesityl-imidazolidin-2-yl)(PCy3)(=CHPh) 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 24.0h， 生成 [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate
  参考文献：
  名称：

  Potent and Orally Efficacious Bisthiazole-Based Histone Deacetylase Inhibitors

  摘要：

  Inspired by the thiazole thiazoline cap group in natural product largazole, a series of structurally simplified bisthiazole-based histone deacetylase inhibitors were prepared and evaluated. Compound 8f was evaluated in vivo in an experimental autoimmune encephalomyelitis (EAE) model and found to be orally efficacious in ameliorating clinical symptoms of EAE mice.

  DOI：

  10.1021/ml400470s

文献信息

• Potent and Orally Efficacious Bisthiazole-Based Histone Deacetylase Inhibitors
  作者：Fei Chen、Hui Chai、Ming-Bo Su、Yang-Ming Zhang、Jia Li、Xin Xie、Fa-Jun Nan

  DOI：10.1021/ml400470s

  日期：2014.6.12

  Inspired by the thiazole thiazoline cap group in natural product largazole, a series of structurally simplified bisthiazole-based histone deacetylase inhibitors were prepared and evaluated. Compound 8f was evaluated in vivo in an experimental autoimmune encephalomyelitis (EAE) model and found to be orally efficacious in ameliorating clinical symptoms of EAE mice.