7-(3,4-diethoxybenzyl)-8-{[2-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 7-(3,4-diethoxybenzyl)-8-{[2-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
• 英文别名: 7-[(3,4-diethoxyphenyl)methyl]-8-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
• 化学式: C₃₃H₄₀N₆O₅S
• mdl: MFCD03763502
• 分子量: 632.8
• InChiKey: DQWQQZLGVYVIAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  45
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  126
• 氢给体数：
  0
• 氢受体数：
  8

文献信息

• LIGANDS OF 5-HT6 RECEPTORS, A PHARMACEUTICAL COMPOSITION, METHOD FOR THE PRODUCTION AND USE THEREOF
  申请人：Ivashchenko Andrey Alexandrovich

  公开号：US20110046368A1

  公开（公告）日：2011-02-24

  The invention relates to novel ligands of 5-HT 6 receptor, to a pharmaceutical composition containing said novel ligands of 5-HT 6 receptor as active component and to novel medicaments used for humans and warm-blooded animals for treating diseases and conditions of central nervous system, in pathogenesis of which neuromediator systems induced by 5-HT 6 receptors are playing an essential role. Azaheterocyclic compounds of the general formula 1 or racemates, or optical or geometrical isomers, or pharmaceutically acceptable salts and/or hydrates thereof are used as 5-HT 6 ligands. Wherein R2 and R3 independently of each other represent an amino group substituent selected from hydrogen; substituted carbonyl; substituted aminocarbonyl; substituted aminothiocarbonyl; substituted sulphonyl; C 1 -C 5 -alkyl optionally substituted by: C 6 -C 10 -arylaminocarbonyl, heterocyclyl, C 6 -C 10 -arylaminocarbonyl, C 6 -C 10 -arylaminothiocarbonyl, C 5 -C 10 -azaheteroaryl, optionally substituted carboxyl, nitryl group, optionally substituted aryl; R 1 k represents from 1 to 3 substituents of cyclic system, independent of each other and selected from hydrogen, optionally substituted C 1 -C 5 -alkyl, C 1 -C 5 -alkoxy, C 1 -C 5 -alkenyl, C 1 -C 5 -alkynyl, halogen, trifluoromethyl, CN-group, carboxyl, optionally substituted aryl, optionally substituted heterocyclyl, substituted sulfonyl, optionally substituted carboxyl; the solid line accompanied by the dotted line represents a single or a double bond; n=1, 2 or 3.
• [EN] LIGANDS OF 5-HT6 RECEPTORS, A PHARMACEUTICAL COMPOSITION, METHOD FOR THE PRODUCTION AND USE THEREOF<br/>[FR] LIGAND DES RÉCEPTEURS 5-HT6, COMPOSITION PHARMACEUTIQUE ET PROCÉDÉ DE FABRICATION ET D'UTILISATION
  申请人：ALLA CHEM LLC

  公开号：WO2008060190A2

  公开（公告）日：2008-05-22

  [EN] The invention relates to novel ligands of 5-HT₆ receptor, to a pharmaceutical composition containing said novel ligands of 5-HT₆ receptor in the form of an active component and to novel medicinal preparations which are used for human beings and homoiotherms for treating diseases and states of the central nervous system, in the pathogenesis of which neurotransmitter systems modulated by 5-HT₆ receptors play a substantial role. Asaheterocyclic compound of general formula 1 or the racemates thereof or the optical or geometrical isomers thereof, or the pharmaceutically acceptable salts and/or hydrates thereof are used in the form of 5-HT₆ ligands. Wherein R2 and R3 independently from each other represent an aminogroup substituent selected from hydrogen, substituted carbonyl, substituted aminocarbonyl, substituted aminothiocarbonyl, substituted sulphonyl, C₁-C₅-alkyl optionally substituted by C₆-C₁₀-arylaminocarbonyl, optionally substituted by heterocyclyl, by C₆-C₁₀- arylaminocarbonyl, by C₆-C₁₀ -arylaminothiocarbonyl, by C₅-C₁₀-azaheteroaryl, optionally substituted by carboxyl, by a nitryl group and optionally substituted aryl; R¹ _k
  [FR] La présente invention concerne de nouveaux ligands du récepteur de sérotonine 5-HT₆, une composition pharmaceutique contenant en tant que principe actif de nouveaux ligands du récepteur de sérotonine 5-HT_6, de nouvelles formulations destinées aux humains ou aux animaux à sang chaud, qui s'utilisent dans le traitement de maladies et d'états du système nerveux central dans la pathogénèse desquels un rôle important est joué par des systèmes neuromédiateurs, modulés par les récepteurs 5-HT_6.On propose d'utiliser en tant que récepteur 5-HT₆des compositions aza-hétérocyliques correspondant à la formule générale (1) ou leurs racémates ou leurs isomères optiques ou leurs isomères géométriques ou leurs sels et/ou hydrates pharmaceutiquement acceptables (formule 1), dans laquelle R2 et R3 sont indépendamment un substituant de groupe amino sélectionné parmi hydrogène; carbonyle substitué; aminocarbonyle substitué; aminothiocarbonyle substitué; sulfonyle substitué; alkyle C₁-C₅éventuellement substitué par aryle C₆-C₁₀, éventuellement substitué par hétérocycle, par arylaminocarbonyle C₆-C₁₀, par arylaminothiocarbonyle C₆-C₁₀, par azahétéroaryle C₆-C₁₀, éventuellement substitué par carboxyle, par groupe nitryle, par aryle éventuellement substitué; et R¹ _k