2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid | 1394225-37-6

• 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-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• CAS: 1394225-37-6
• 化学式: C₉₅H₁₁₉N₂₀O₁₆
• 分子量: 1797.11
• InChiKey: YXLLXCYQWYHDOI-VEVQCGDFSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  131
• 可旋转键数：
  36
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  559
• 氢给体数：
  18
• 氢受体数：
  19

反应信息

• 作为产物：
  描述：

  C₁₂₉H₁₆₇N₂₀O₂₂S₂⁽¹⁺⁾ 在 水 、 三氟乙酸 作用下， 反应 4.0h， 以Ca. 5 mg的产率得到2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[(2E)-2-[(2E,4E,6E)-7-[3-[3-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
  参考文献：
  名称：

  Near-infrared fluorescent divalent RGD ligand for integrin αvβ3-targeted optical imaging

  摘要：

  A new near-infrared fluorescent compound containing two cyclic RGD motifs, cypate-[c(RGDfK)](2) (1), was synthesized based on a carbocyanine fluorophore bearing two carboxylic acid groups (cypate) for integrin alpha(v)beta(3)-targeting. Compared with its monovalent counterpart cypate-c(RGDfK) (2), 1 exhibited remarkable improvements in integrin alpha(v)beta(3) binding affinity and tumor uptake in nude mice of A549. The results suggest that cypate- linked divalent ligands can serve as an important molecular platform for exploring receptor-targeted optical imaging and treatment of various diseases. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.07.044