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-4-[4-[6-[2-[5-(4-tert-butyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaen-6-yl)penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoylamino]butyl]-25-(3-carbamimidamidopropyl)-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-4-[4-[6-[2-[5-(4-tert-butyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaen-6-yl)penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-yl]hexanoylamino]butyl]-25-(3-carbamimidamidopropyl)-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: C93H128F4N17O22S4+
• 分子量: 2040.4
• InChiKey: NVQPJYHQTJBJTL-CGOCBDQGSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  3.82
• 重原子数：
  140
• 可旋转键数：
  46
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  645
• 氢给体数：
  17
• 氢受体数：
  31

文献信息

• ASYMMETRIC FLUORO-SUBSTITUTED POLYMETHINE DYES
  申请人：Cooper Michael Edward

  公开号：US20090252687A1

  公开（公告）日：2009-10-08

  The present invention relates to improved conjugates of biological molecules with an improved class of water-soluble, green to near infra-red (NIR) cyanine labelling dyes. The dyes are asymmetric fluoro-substituted polymethines, and exhibit a high degree of photostability and reduced dye-dye quenching, as well as a high fluorescence quantum yield. The conjugates are useful for in vivo optical imaging, as well as fluorescence detection methods. Also disclosed are pharmaceutical compositions containing the conjugates, kits for the preparation of such compositions, and methods of in vivo imaging using the conjugates.

  本发明涉及改进的生物分子共轭物，使用改进的水溶性、绿色至近红外（NIR）青菁染料类。这些染料是不对称的含氟多亚甲基染料，具有高度的光稳定性和减少染料-染料淬灭，以及高荧光量子产率。这些共轭物可用于体内光学成像，以及荧光检测方法。本发明还公开了含有这些共轭物的药物组成物、制备这些组成物的工具包，以及使用这些共轭物进行体内成像的方法。