2-[(1S,4S,10S,13R,14S,16S)-4-[3-(1-aminoethylideneamino)propyl]-14-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[formyloxymethyl(methyl)amino]ethyl]amino]butanoylamino]methyl]-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-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[formyloxymethyl(methyl)amino]ethyl]amino]butanoylamino]methyl]-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: C₃₈H₆₁N₁₁O₁₄
• 分子量: 896.0
• InChiKey: NUZWQGFVEIGQIY-JVPYTMOCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -10.7
• 重原子数：
  63
• 可旋转键数：
  25
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  352
• 氢给体数：
  9
• 氢受体数：
  18

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.