| 939435-78-6

• 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
• CAS: 939435-78-6
• 化学式: C₂₈H₃₈N₂O₇Si
• 分子量: 542.704
• InChiKey: SGXBEHZGIYTPRM-DQEYMECFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.63
• 重原子数：
  38.0
• 可旋转键数：
  13.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  120.03
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 20.0 ℃ 、310.27 kPa 条件下， 反应 15.0h， 生成 methyl (S)-3-(3-((S)-2-acetamido-3-oxo-3-(2-(trimethylsilyl)ethoxy)propyl)phenyl)-2-aminopropanoate
  参考文献：
  名称：

  Design and Synthesis of a Potent Histone Deacetylase Inhibitor

  摘要：

  Histone deacetylase (HDAC) inhibitors have potential for cancer therapy. An HDAC inhibitor based on a cyclic peptide mimic of known structure, linked by an aliphatic chain to a hydroxamic acid, was designed and synthesized. The chimeric compound showed potent competitive inhibition of nuclear HDACs, with an IC50 value of 46 nM and a K-i value of 13.7 nM. The designed inhibitor showed 4-fold selectivity for HDAC1 (57 nM) over HDAC8 (231 nM).

  DOI：

  10.1021/jm061082q
• 作为产物：
  描述：

  methyl (S)-2-[[(benzyloxy)carbonyl]amino]-3-[3-[(S)-2-[(tert-butoxycarbonyl)amino]-3-[2-(trimethylsilyl)ethoxy]-3-oxopropyl]phenyl]propanoate 在 盐酸 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Design and Synthesis of a Potent Histone Deacetylase Inhibitor

  摘要：

  Histone deacetylase (HDAC) inhibitors have potential for cancer therapy. An HDAC inhibitor based on a cyclic peptide mimic of known structure, linked by an aliphatic chain to a hydroxamic acid, was designed and synthesized. The chimeric compound showed potent competitive inhibition of nuclear HDACs, with an IC50 value of 46 nM and a K-i value of 13.7 nM. The designed inhibitor showed 4-fold selectivity for HDAC1 (57 nM) over HDAC8 (231 nM).

  DOI：

  10.1021/jm061082q