2-[(1S,4S,10S,13R,14S,16S)-4-[3-(1-aminoethylideneamino)propyl]-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-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-[(1S,4S,10S,13R,14S,16S)-4-[3-(1-aminoethylideneamino)propyl]-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid
• 化学式: C₅₇H₁₀₃N₁₁O₁₂
• 分子量: 1134.5
• InChiKey: GWSPPLMYSZNTGO-URJGISKVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  80
• 可旋转键数：
  32
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  307
• 氢给体数：
  8
• 氢受体数：
  17

文献信息

• INTEGRIN TARGETED SYNTHETIC LIGANDS FOR DIAGNOSTIC AND THERAPEUTIC APPLICATIONS
  申请人：BRACCO IMAGING S.P.A.

  公开号：US20140178302A1

  公开（公告）日：2014-06-26

  The present invention relates to a novel class of diagnostically or therapeutically effective compounds comprising novel aza-bicycloalkane based cyclic peptides, acting as a targeting moiety towards integrin receptors.