2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic 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-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-(3-carbamimidamidopropyl)-4-[4-[6-[3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoylamino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• 化学式: C88H128N17O30S7+
• 分子量: 2128.5
• InChiKey: DTIRFJOJRDYYAI-NRSYMYOLSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  -1.9
• 重原子数：
  142
• 可旋转键数：
  52
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  833
• 氢给体数：
  20
• 氢受体数：
  35

文献信息

• OPTICAL IMAGING AGENTS
  申请人：Cuthertson Alan

  公开号：US20100303727A1

  公开（公告）日：2010-12-02

  The present invention relates to imaging agents suitable for in vivo optical imaging, which comprise conjugates of pentamethine cyanine dyes having reduced non-specific binding, e.g. to plasma proteins. This is achieved by control of the nature and location of the sulfonic acid substituents, in particular the sulfoalkyl groups. Also disclosed are pharmaceutical compositions and kits, as well as in vivo imaging methods.

  本发明涉及适用于体内光学成像的成像剂，其包括具有减少非特异性结合的五甲基青咯啉染料的共轭物，例如与血浆蛋白的结合。这是通过控制磺酸取代基的性质和位置，特别是磺酰基烷基的位置来实现的。还揭示了制药组合物和工具箱，以及体内成像方法。