[2-(2-Methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

• 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-(2-Methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
• 化学式: C₁₆H₁₇NO₄
• 分子量: 287.31
• InChiKey: ZEJPAWYIHAASIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  68.5
• 氢给体数：
  1
• 氢受体数：
  4

文献信息

• Methods to Prepare and Employ Binding Site Models for Modulation of Phosphatase Activity and Selectivity Determination
  申请人：Allosta Pharmaceuticals

  公开号：US20180121597A1

  公开（公告）日：2018-05-03

  The present invention provides SHP2, PTP-PEST (PTPN12, PTPG1), LYP (PTPN22, PEP, PTPN8), PIP1B and STEP Enrichment models, and methods of deriving enrichment models for other tyrosine phosphatases, which function depends on movements of the WPD-loop. Also provided are methods to compare phosphatase Enrichment Models. This provides an implementable process to identify selective modulators of phosphatase activity. Furthermore, it provides methods to select modulators expected to a pre-determined modulators activity across a pre-selected subset of phosphatases. The phosphatase Enrichment Models of the present invention can be used to screen for or design modulators of tyrosine phosphatase function.