2-[5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-[5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid
• 化学式: C65H81N8O12S4+
• 分子量: 1294.7
• InChiKey: DSGWLJGWRGXCNT-USYZEHPZSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  9.3
• 重原子数：
  89
• 可旋转键数：
  27
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  320
• 氢给体数：
  5
• 氢受体数：
  18

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.
• US9694089B2
  申请人：——

  公开号：US9694089B2

  公开（公告）日：2017-07-04