(3S)-9-[3-[[6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-2-yl)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoylamino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (3S)-9-[3-[[6-[[6-[(1E,3Z,5E)-1-(3-ethyl-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-2-yl)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carbonyl]amino]hexanoylamino]methyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
• 化学式: C₇₂H₈₅N₉O₁₆S₄
• 分子量: 1460.8
• InChiKey: FMFPCRBYJCHICS-YUIGEPLWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.7
• 重原子数：
  101
• 可旋转键数：
  29
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  417
• 氢给体数：
  8
• 氢受体数：
  23

文献信息

• INTEGRIN TARGETING AGENTS AND IN-VIVO AND IN-VITRO IMAGING METHODS USING THE SAME
  申请人：Merck & Co., Inc.

  公开号：US20140170066A1

  公开（公告）日：2014-06-19

  The invention provides a family of agents that target integrins, which can be used as imaging agents and/or therapeutic agents. The agents can be used to image angiogenesis, inflammation or other physiological processes in a subject.