Frequentine | 29119-03-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Frequentine
• 英文别名: (1R,3R,4R)-6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde
• CAS: 29119-03-7
• 化学式: C₁₄H₂₀O₄
• 分子量: 252.31
• InChiKey: MHZVWXOKIRZLCJ-RVZXZRSKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  4

文献信息

• SYSTEMS AND METHODS FOR IDENTIFYING COMBINATIONS OF COMPOUNDS OF THERAPEUTIC INTEREST
  申请人：Califano Andrea

  公开号：US20090269772A1

  公开（公告）日：2009-10-29

  Systems, methods, and apparatus for searching for a combination of compounds of therapeutic interest are provided. Cell-based assays are performed, each cell-based assay exposing a different sample of cells to a different compound in a plurality of compounds. From the cell-based assays, a subset of the tested compounds is selected. For each respective compound in the subset, a molecular abundance profile from cells exposed to the respective compound is measured. Targets of transcription factors and post-translational modulators of transcription factor activity are inferred from the molecular abundance profile data using information theoretic measures. This data is used to construct an interaction network. Variances in edges in the interaction network are used to determine the drug activity profile of compounds in the subset of compounds. The drug activity profiles are used to form a filter set of compound combinations from the subset of compounds.