2-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 2-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
• 化学式: C₁₂H₁₆N₈
• 分子量: 272.31
• InChiKey: HXBBVVNWYLGKQH-VIZOYTHASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  118
• 氢给体数：
  3
• 氢受体数：
  8

文献信息

• MEDICAMENT DESIGN POCKET OF ORNITHINE DECARBOXYLASE AND APPLICATION OF MEDICAMENT DESIGN POCKET
  申请人：CHINA THREE GORGES UNIVERSITY

  公开号：US20170314007A1

  公开（公告）日：2017-11-02

  The present invention relates to a medicament design pocket of ODC. Based on the crystal structure of human ODC, the binding site area of putrescine and PLP ligand on the ODC homodimer interface is the medicament pocket, which is used for screening or designing or modifying inhibitors of human ODC, or screening or designing or modifying inhibitors of non-human ODC, or screening or designing or modifying protein inhibitor highly homologous to the binding site of putrescine and pyridoxal phosphate on the interface of ODC homodimer. The invention also provides the structure of the inhibitor and its application thereof. The technical solutions in the invention provide reliable theoretical basis for the research and development of human ODC, the prevention, treatment and diagnosis of tumors and pathogenic microbial infections, and the research and development and preparation of medicaments for the treatment of tumors or pathogenic microbial infections.