5-acetamido-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-acetamido-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• 化学式: C₆₇H₈₄N₈O₃₇S₃
• 分子量: 1689.6
• InChiKey: MWMFJENNKUOURT-SBALYHKTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.9
• 重原子数：
  115
• 可旋转键数：
  35
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  724
• 氢给体数：
  21
• 氢受体数：
  38

文献信息

• HETEROBIFUNCTIONAL PAN-SELECTIN INHIBITORS
  申请人：GLYCOMIMETICS, INC.

  公开号：US20140178303A1

  公开（公告）日：2014-06-26

  Compounds and methods are provided for modulating in vitro and in vivo processes mediated by selectin binding. More specifically, selectin modulators and their use are described, wherein the selectin modulators that modulate (e.g., inhibit or enhance) a selectin-mediated function comprise particular glycomimetics alone or linked to a member of a class of compounds termed BASAs (Benzyl Amino Sulfonic Acids) or a member of a class of compounds termed BACAs (Benzyl Amino Carboxylic Acids).