4-[[(1,3-二甲基-2,6-二氧代-2,3,6,7-四氢-1H-嘌呤-8-基)甲基]氨基]苯甲酸 | 7000-61-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 中文名称: 4-[[(1,3-二甲基-2,6-二氧代-2,3,6,7-四氢-1H-嘌呤-8-基)甲基]氨基]苯甲酸
• 中文别名: 苯甲酸,4-[[(2,3,6,9-四氢-1,3-二甲基-2,6-二氧代-1H-嘌呤-8-基)甲基]氨基]-
• 英文名称: 4-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl)-amino]-benzoic acid
• 英文别名: 4-{[(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)methyl]amino}benzoic acid；4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylamino]benzoic acid
• CAS: 7000-61-5
• 化学式: C₁₅H₁₅N₅O₄
• 分子量: 329.315
• InChiKey: ADUXQWIKSOSSDH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  119
• 氢给体数：
  3
• 氢受体数：
  6

文献信息

• [EN] LIGANDS THAT TARGET HCV-E2 BINDING SITES ON CD81 AND THERAPEUTIC METHODS USING THEM<br/>[FR] LIGANDS QUI CIBLENT DES SITES DE LIAISON DE E2 DE VHC SUR CD81 ET PROCÉDÉS THÉRAPEUTIQUES LES EMPLOYANT
  申请人：AZZAZY HASSAN

  公开号：WO2014081856A2

  公开（公告）日：2014-05-30

  Ligands that target the HCV-E2 binding site and methods of making and using them. A series of ligand binding sites on the large extracellular loop of the open conformation of CD81 have been identified. Several important sites were located in regions identified by mutational studies to be the site of E2 binding. Ligands that recognize these sites were identified. Linking together two or three ligands that bind with low or moderate affinities to different structurally unique sites on a target protein were used to generate small molecule ligand conjugates that exhibit very high affinities to their CD81 targets. Hybrid ligand molecules were also designed using fragment-based drug design methods to generate analogs of the ligands that bind more tightly to the protein than the parent compounds. Identification and design of groups of compounds that bind to CD81 for use as therapeutics for treating patients infected by Hepatitis C virus and other viruses that interact with CD81. By binding to CD81, these molecules can block 1) HCV and other viral entry into cells (infection), 2) inflammatory responses caused by HCV and other viral infections, and 3) the induction of HCV associated cancers.