6-methyl-9,10-didehydro-ergoline-8-carboxylic acid ethylamide | 478-99-9

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 麦角林及其衍生物
• 英文名称: 6-methyl-9,10-didehydro-ergoline-8-carboxylic acid ethylamide
• 英文别名: D-Lysergic acid monoethylamide；N-ethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• CAS: 478-99-9；53543-74-1
• 化学式: C₁₈H₂₁N₃O
• 分子量: 295.384
• InChiKey: VEBWTGYUIBTVNR-UHFFFAOYSA-N

物化性质

• 熔点：
  153-155 °C(Solv: ethyl acetate (141-78-6))
• 沸点：
  437.06°C (rough estimate)
• 密度：
  1.1190 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  48.1
• 氢给体数：
  2
• 氢受体数：
  2

文献信息

• [EN] 5HT7 RECEPTOR LIGANDS AND COMPOSITIONS COMPRISING THE SAME<br/>[FR] LIGANDS DU RÉCEPTEUR 5-HT7 ET COMPOSITIONS LES CONTENANT
  申请人：ESTEVE LABOR DR

  公开号：WO2010012817A2

  公开（公告）日：2010-02-04

  The present invention relates to compounds having pharmacological activity towards the 5-HT7 receptor, especially as agonists, identified by using a pharmacophore and a descriptor's profile filter as well as to pharmaceutical compositions comprising them. These compounds are useful in therapy in particular for the treatment and or prophylaxis of a disease in which 5-HT7 is involved, such as CNS disorders.
• [EN] METHOD FOR SCREENING OF 5HT7 RECEPTOR LIGANDS BASED ON A NEW PHARMACOPHORE MODEL AND A DESCRIPTOR'S PROFILE FILTER<br/>[FR] PROCÉDÉ DE CRIBLAGE DE LIGANDS DU RÉCEPTEUR 5HT7, SUR LA BASE D'UN NOUVEAU MODÈLE PHARMACOPHORE ET D'UN FILTRE DE PROFIL DE DESCRIPTEUR
  申请人：ESTEVE LABOR DR

  公开号：WO2010012811A2

  公开（公告）日：2010-02-04

  The present invention relates to compounds having pharmacological activity towards the 5-HT7 receptor; to a method for identifying them as 5-HT7 ligands, especially as agonists, by using a pharmacophore and a descriptor's profile filter; to pharmaceutical compositions comprising them; and to their use in therapy, in particular for the treatment and or prophylaxis of a disease in which 5-HT7 is involved, such as CNS disorders.