(2S)-2-[2-[5-(2-aminoethylcarbamoyl)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 糖脂
• 英文名称: (2S)-2-[2-[5-(2-aminoethylcarbamoyl)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• 化学式: C₄₅H₆₀FN₅O₁₅
• 分子量: 930.0
• InChiKey: KJHMSBLTSNFRDV-CLTMGCKUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  66
• 可旋转键数：
  18
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  297
• 氢给体数：
  8
• 氢受体数：
  19

文献信息

• [EN] SELECTIN OR GALECTIN ANTAGONISTS FOR TREATING CYTOKINE RELEASE SYNDROME AND CRS-INDUCED NEUROTOXICITY<br/>[FR] ANTAGONISTES DE LA SÉLECTINE OU DE LA GALECTINE POUR LE TRAITEMENT DU SYNDROME DE LIBÉRATION DE LA CYTOKINE ET DE LA NEUROTOXICITÉ INDUITE PAR LE CRS
  申请人：MAGNANI JOHN L

  公开号：WO2020150263A1

  公开（公告）日：2020-07-23

  Methods and compounds for the treatment and/or prevention of CRS and/or CRS-induced neurotoxicities using at least one selectin antagonist are disclosed. The disclosed methods and compounds use at least one of the disclosed antagonists to target and reduce cytokine expression and/or endothelial activation to treat and/or prevent CRS and/or CRS-related conditions such as CRS-induced neurotoxicities.

  使用至少一种选择素拮抗剂治疗和/或预防CRS和/或CRS诱导的神经毒性的方法和化合物被披露。披露的方法和化合物使用至少一种披露的拮抗剂来靶向和减少细胞因子表达和/或内皮活化，以治疗和/或预防CRS和/或CRS相关症状，如CRS诱导的神经毒性。
• 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).
• HETEROBIFUNCTIONAL INHIBITORS OF E-SELECTIN AND GALECTIN-3
  申请人：GLYCOMIMETICS, INC.

  公开号：US20200399301A1

  公开（公告）日：2020-12-24

  Compounds, compositions, and methods for treatment and/or prevention of at least one disease, disorder, and/or condition by inhibiting binding of an E-selectin, galectin-3, or E-selectin and galectin-3 to ligands a disclosed. For example, heterobifunctional inhibitors of E-selectin and galectin-3 are described and pharmaceutical compositions comprising at least one such agent is described.