2-{(1E)-N-[N-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]ethanimidoyl}benzoic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 2-{(1E)-N-[N-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]ethanimidoyl}benzoic acid
• 英文别名: 2-[(E)-N-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid
• 化学式: C₂₁H₂₁N₅O₃
• 分子量: 391.4
• InChiKey: FBKSPSAMBFJPMT-FSJBWODESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  123
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• DISCOVERY OF NOVEL ANTICANCER COMPOUNDS BASED ON CONFORMATIONAL SAMPLING OF QUINOXALINHYDRAZIDE PHARMACOPHORE
  申请人：NEAMATI Nouri

  公开号：US20100160313A1

  公开（公告）日：2010-06-24

  The present invention relates in general to anti-cancer drug design. More specifically, the invention provides methods of mapping and screening for anti-cancer agents using pharmacophore models. The invention demonstrates that, conformational sampling of a small lead molecule, followed by representative pharmacophore model development, is an efficient approach for rational design of novel anticancer agents with similar or better potency than the original lead but with different physicochemical properties.
• US8445677B2
  申请人：——

  公开号：US8445677B2

  公开（公告）日：2013-05-21