1-deoxy-1-[({4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)(methyl)amino]hexitol

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 1-deoxy-1-[({4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)(methyl)amino]hexitol
• 英文别名: 2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
• 化学式: C₂₄H₃₃NO₉
• 分子量: 479.5
• InChiKey: VWPZXYQDJRNVHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  34
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  157
• 氢给体数：
  5
• 氢受体数：
  9

文献信息

• IL-17A ACTIVITY INHIBITOR AND USE THEREOF
  申请人：TOKAI UNIVERSITY EDUCATIONAL SYSTEM

  公开号：US20200392223A1

  公开（公告）日：2020-12-17

  A low-molecular-weight compound (IL-17 activity inhibitor) having an IL-17 activity-inhibiting ability. The IL-17RA inhibitor is a compound which can bind to interleukin 17 receptor A (IL-17RA) through a non-covalent interaction including at least one intermolecular interaction selected from the group that includes a van der Waals force acting among at least 13 amino acid residues selected from amino acid residues Phe60, Gln87, Asp121, Pro122, Asp123, Gln124, Asp153, Cys154, Glu155, Lys160, Pro164, Cys16 5, Ser167, Ser168, Gly169, Ser170, Leu171, Trp172, Asp173, Pro174, Pro254, Phe256, Ser258, Cys 259, Asp262, Cys263, Leu264 and His266 contained in, for example, an extracellular domain of human IL-17RA and preferably consists of an ionic bond, a hydrogen bond, a CH-π interaction and a hydrophobic interaction each acting among specified amino acid residues among the above-mentioned amino acid residues in a space surrounded by the above-mentioned amino acid residues, and which has an activity to inhibit the binding of interleukin-17A (IL-17A) to IL-17RA originated from human or the like, or a pharmaceutically acceptable salt, solvate or prodrug of the compound.