ethyl (2,9-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indol-6-yl)acetate | 1009632-52-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl (2,9-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indol-6-yl)acetate
• 英文别名: Ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
• CAS: 1009632-52-3
• 化学式: C₁₈H₂₄N₂O₂
• 分子量: 300.401
• InChiKey: LBWQMUFPPVDSMA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  34.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 ethyl (9-methyl-1,2,3,4,5,6-hexahydro-1H-azepino[4,3-b]indol-6-yl)acetate 反应 0.5h， 生成 ethyl (2,9-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,3-b]indol-6-yl)acetate
  参考文献：
  名称：

  EP2062895

  摘要：

  公开号：

文献信息

• SUBSTITUTED AZEPINO[4,3-B]INDOLES, PHARMACOLOGICAL COMPOSITION AND A METHOD FOR THE PRODUCTION AND USE THEREOF
  申请人：Borisovich Frolov Yevgeniy

  公开号：US20120040965A1

  公开（公告）日：2012-02-16

  The invention relates to novel chemical compounds, searching for novel physiologically active substances, leader compounds, “molecular tools”, and drug candidates obtained on the basis of screening of combinatorial and focused libraries of the said compounds, and also to pharmaceutical composition, methods for preparation and use thereof. The invention proposes hydrogenated azepino[4,3-b]indoles of general formula 1 or racemates, optical isomers, geometrical isomers, mixtures of optical or geometrical isomers, pharmaceutically acceptable salts and/or hydrates thereof: wherein: solid line together with the dotted line ( ) represents a single or double bond; R 1 and R 2 independently of each other are amino group substituents selected from hydrogen; optionally substituted C 1 -C 8 alkyl with substituents selected from optionally substituted aryl or 5-6-membered azaheterocyclyl; C 1 -C 8 alkoxycarbonyl; optionally substituted phenyl; optionally substituted carbonylamino or thiocarbonylamino; substituted acyl; C 1 -C 8 alkylsulfonyl; optionally substituted arylsulfonyl; upon that, the substituents in the said R 1 and R 2 independently selected from C 1 -C 8 alkyl, halogen atoms, nitro group, carboxy group, alkoxy, aryl; R i n represents one or more “substituents of cyclic structure” of the same or different structure selected from hydrogen, halogen, C 1 -C 8 alkyl, C 6 -C 10 aryl, 5-6-membered azaheterocyclyl.

  本发明涉及新型化合物，寻找新的生理活性物质，领先化合物，“分子工具”和药物候选物，这些化合物是基于筛选所述化合物的组合和专注库获得的，并且还涉及制备和使用其药物组合物的方法。 本发明提出了通式1的氢化氮杂七环[4,3-b]吲哚或外消旋体、光学异构体、几何异构体、光学或几何异构体的混合物、药学上可接受的盐和/或水合物： 其中：实线和虚线（）表示单键或双键；R1和R2独立地是氨基基团取代物，选自氢原子；可选取代的C1-C8烷基，所述取代基被选自可选取代的芳基或5-6成员的杂氮杂环基；C1-C8烷氧羰基；可选取代的苯基；可选取代的羰基氨基或硫代羰基氨基；取代的酰基；C1-C8烷基磺酰基；可选取代的芳基磺酰基；在此基础上，所述R1和R2中的取代基独立地选自C1-C8烷基、卤原子、硝基、羧基、烷氧基、芳基；Rin代表相同或不同结构的一个或多个“环结构取代基”，选自氢原子、卤素、C1-C8烷基、C6-C10芳基、5-6成员的杂氮杂环基。
• LIGANDS OF 5-HT6 RECEPTORS, A PHARMACEUTICAL COMPOSITION, METHOD FOR THE PRODUCTION AND USE THEREOF
  申请人：Alla Chem, LLC.

  公开号：EP2184064A2

  公开（公告）日：2010-05-12

  The invention relates to novel ligands of 5-HT6 receptor, to a pharmaceutical composition containing said novel ligands of 5-HT6 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-HT6 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-HT6 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; C1-C5-alkyl optionally substituted by: C6-C10-arylaminocarbonyl, heterocyclyl, C6-C10-arylaminocarbonyl, C6-C10-arylaminothiocarbonyl, C5-C10-azaheteroaryl, optionally substituted carboxyl, nitryl group, optionally substituted aryl; R1k represents from 1 to 3 substituents of cyclic system, independent of each other and selected from hydrogen, optionally substituted C1-C5-alkyl, C1-C5-alkoxy, C1-C5-alkenyl, C1-C5-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.

  本发明涉及 5-HT6 受体的新型配体、含有所述 5-HT6 受体新型配体作为活性成分的药物组合物以及用于人类和温血动物治疗中枢神经系统疾病和病症的新型药物，在中枢神经系统疾病和病症的发病机制中，5-HT6 受体诱导的神经介导系统发挥着重要作用。 通式 1 的杂杂环化合物或外消旋体，或光学或几何异构体，或其药学上可接受的盐和/或水合物可用作 5-HT6 配体。 其中，R2 和 R3 相互独立地代表一个氨基取代基，该取代基选自氢；取代的羰基；取代的氨基羰基；取代的氨基硫代羰基；取代的磺酰基；任选被以下取代的 C1-C5- 烷基：C6-C10-芳基氨基羰基：C6-C10-芳基氨基羰基、杂环烷基、C6-C10-芳基氨基羰基、C6-C10-芳基氨基硫代羰基、C5-C10-氮杂环芳基、任选取代的羧基、硝基、任选取代的芳基；R1k 代表 1 至 3 个相互独立的环状体系取代基，选自氢、任选取代的 C1-C5- 烷基、C1-C5-烷氧基、C1-C5-烯基、C1-C5-炔基、卤素、三氟甲基、CN 基、羧基、任选取代的芳基、任选取代的杂环基、取代的磺酰基、任选取代的羧基；伴随虚线 (---) 的实线代表单键或双键；n=1、2 或 3。
• [EN] SUBSTITUTED AZEPINO[4,3-B]INDOLES, PHARMACOLOGICAL COMPOSITION AND A METHOD FOR THE PRODUCTION AND USE THEREOF<br/>[FR] AZÉPINO[4,3-B]INDOLES SUBSTITUÉS, COMPOSITION PHARMACEUTIQUE, PROCÉDÉ DE FABRICATION ET D'UTILISATION
  申请人：ALLA CHEM LLC

  公开号：WO2008024029A1

  公开（公告）日：2008-02-28

  [EN] The invention relates to synthesising novel chemical agents, to searching novel physiologically active substances, leading compounds, "molecular tools" and drug candidates produced by screening combinatorial and focused libraries of compounds, to a pharmaceutical composition and to methods for the production and use thereof. The invention claims hydrated substituted azepino[4,3-b]indoles of general formula 1, the racemates, optical and geometrical isomers and the pharmaceutically acceptable salts and/or hydrates thereof, wherein a dotted line with an unbroken line associated therewith (__----) is a single or double bond; R¹ and R² independently of one another represent aminogroup substituents selected from hydrogen; from possibly substituted C₁-C₈ alkyl, possibly substituted by aryl, 5-6-membered azaheterocyclyl; from C₁-C₈ alkoxycarbonyl; from possibly substituted phenyl; possibly carbonylamino or tiocarbonylamino substituted; from substituted acyl, C₁-C₈ alkylsulphonyl, possibly substituted arylsulphonyl; wherein substituents in said R₁ and R₂ are independently selected from C₁-C₈ alkyl, halogen atoms, nitro, carboxy and alkoxy aryl; R _{ⁱ
  [FR] La présente invention concerne la synthèse de nouvelles substances chimiques, la recherche de nouvelles substances physiologiquement actives, de composés principaux, d'"outils moléculaires" et de médicaments candidats obtenus par le criblage de bibliothèques focalisées ou combinatoires, de même qu'une composition pharmaceutique ainsi que des procédés de leur fabrication. L'invention porte sur des azépino[4,3-b]indoles possédant la formule générale 1, sur leurs racémates, leurs isomères géométriques, leurs sels et/ou hydrates pharmaceutiquement acceptables. Dans la formule (1), la ligne tiretée avec une ligne ininterrompue (------) désigne une liaison simple ou double; R¹ et R² sont indépendamment des substitutifs de groupe aminé sélectionné parmi hydrogène; un alkyle C1-C8 éventuellement substitué par un aryle; un azahétérocyclyle à 5 ou 6 éléments; un alkoxycarbonyle C1-C8; un phényle éventuellement substitué; des carbonylamino ou tiocarbonylamino éventuellement substitués; un acyle substitué; un alkylsulphonyle C1-C8; un arylsulphonyle éventuellement substitué; les substitutifs dans R¹ et R² sont sélectionné indépendamment parmi un alkyle C1-C8, des atomes d'halogène, nitro, carboxy, alkoxy et aryle; R ⁱ}
• [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
• EP2062895
  申请人：——

  公开号：——

  公开（公告）日：——