2-[5-[3-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-[5-[3-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• 化学式: C85H130N7O29S4+
• 分子量: 1842.2
• InChiKey: APLOOVIXENBOLV-NLPALISZSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  125
• 可旋转键数：
  68
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  528
• 氢给体数：
  9
• 氢受体数：
  30

文献信息

• CONTRAST AGENTS
  申请人：Tolleshaug Helge

  公开号：US20100111865A1

  公开（公告）日：2010-05-06

  The present invention provides novel compounds and pharmaceutical compositions containing such compounds, wherein the compounds have affinity for proteoglycans. The compounds comprise an amino acid based core unit linked to positively charged moieties. The compounds further comprise at least one imaging moiety detectable in in vivo imaging making the compounds useful as diagnostic contrast agents for imaging of proteoglycans, such as heparan sulphate proteoglycans.