2-hydroxy-5-(15-methyl-16-phenyl-3,12-dioxa-2,13-diazahexadeca-1,13,15-trien-1-yl)benzoic acid | 1229183-46-3

• 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-hydroxy-5-(15-methyl-16-phenyl-3,12-dioxa-2,13-diazahexadeca-1,13,15-trien-1-yl)benzoic acid
• CAS: 1229183-46-3
• 化学式: C₂₆H₃₂N₂O₅
• 分子量: 452.55
• InChiKey: FDPPANZRPGQWQT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.89
• 重原子数：
  33.0
• 可旋转键数：
  15.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  100.71
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  1,8-bis(aminooxy)octane 、 5-甲酰水杨酸 、 α-甲基肉桂醛 在 溶剂黄146 作用下， 以 二甲基亚砜 为溶剂， 生成 2-hydroxy-5-(15-methyl-16-phenyl-3,12-dioxa-2,13-diazahexadeca-1,13,15-trien-1-yl)benzoic acid
  参考文献：
  名称：

  A rapid oxime linker-based library approach to identification of bivalent inhibitors of the Yersinia pestis protein-tyrosine phosphatase, YopH

  摘要：

  A bivalent tethered approach toward YopH inhibitor development is presented that joins aldehydes with mixtures of bis-aminooxy-containing linkers using oxime coupling. The methodology is characterized by its facility and ease of use and its ability to rapidly identify low micromolar affinity inhibitors. The generality of the approach may potentially make it amenable to the development of bivalent inhibitors directed against other phosphatases. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.03.058