7-(Sulfomethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 香豆素
• 英文名称: 7-(Sulfomethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
• 化学式: C₁₀H₁₀O₆S
• 分子量: 258.25
• InChiKey: CYUNDOPEIONYDR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• [EN] METHOD OF IDENTIFYING INHIBITORS OF CDC25<br/>[FR] PROCEDE D'IDENTIFICATION D'INHIBITEURS DE CDC25
  申请人：BASF AG

  公开号：WO2001027077A2

  公开（公告）日：2001-04-19

  The present application relates to compounds of the fornula (VII), wherein the substituents R1-R5, X and Y are as defined in the description and to compounds of formula (VIII) or formula (IX) and when R3 is in the ortho position to X, R?3 and R4¿ are taken together with the atoms to which are each attached to form an aromatic heterocyclic ring. The application further relates to polypeptides which comprise the ligand binding domain of Cdc25, crystalline forms of these polypeptides and the use of these crystalline forms to determine the three dimensional structure of the catalytic domain of Cdc25. The invention also relates to the use of the three dimensional structure of the Cdc25 catalytic domain in methods of designing and/or identifying potential inhibitors of Cdc25 activity, for example, compounds which inhibit the binding of a native substrate to the Cdc25 catalytic domain.