2a,5,5,10b-Tetramethyl-3,4,4a,5,10,10b-hexahydro-2ah-2-oxa-10a-aza-benzo[g]cyclopenta[cd]azulen-1-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 2a,5,5,10b-Tetramethyl-3,4,4a,5,10,10b-hexahydro-2ah-2-oxa-10a-aza-benzo[g]cyclopenta[cd]azulen-1-one
• 英文别名: 9,9,13,16-tetramethyl-14-oxa-1-azatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-trien-15-one
• 化学式: C₁₈H₂₃NO₂
• mdl: MFCD02934812
• 分子量: 285.4
• InChiKey: NNHHRFVHHXMVBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  21
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  2

文献信息

• Ligands of the mu, kappa, and delta opioid receptors
  申请人：The Board of Trustees of the Leland Stanford Junior University

  公开号：US11213518B2

  公开（公告）日：2022-01-04

  Ligands of the mu, kappa, and delta opioid receptors and methods of using them are disclosed. In particular, the invention relates to the discovery of new opioid receptor ligands based on molecular dynamics simulations of conformational states of the μ opioid receptor and the use of the identified opioid receptor ligands as analgesics, anti-diarrheal agents, and overdose reversal agents.

  本发明公开了μ、卡帕和δ阿片受体的配体及其使用方法。特别是，本发明涉及基于对μ阿片受体构象状态的分子动力学模拟发现新的阿片受体配体，以及将所发现的阿片受体配体用作镇痛剂、止泻剂和过量逆转剂。
• Ligands of the Mu, Kappa, and Delta Opioid Receptors
  申请人：FEINBERG Evan N.

  公开号：US20200345715A1

  公开（公告）日：2020-11-05

  Ligands of the mu, kappa, and delta opioid receptors and methods of using them are disclosed. In particular, the invention relates to the discovery of new opioid receptor ligands based on molecular dynamics simulations of conformational states of the μ opioid receptor and the use of the identified opioid receptor ligands as analgesics, anti-diarrheal agents, and overdose reversal agents.