(1H-benzoimidazol-5-yl)-{(3,5-dibromo-phenyl)-[1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-yl]-methyl}-amine | 1025369-50-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 英文名称: (1H-benzoimidazol-5-yl)-{(3,5-dibromo-phenyl)-[1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-yl]-methyl}-amine
• 英文别名: N-[(3,5-dibromophenyl)-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-3H-benzimidazol-5-amine
• CAS: 1025369-50-9
• 化学式: C₂₃H₁₇Br₂N₇O₂
• 分子量: 583.242
• InChiKey: VGFNWRXJFUPFDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  34
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  103
• 氢给体数：
  2
• 氢受体数：
  7

文献信息

• Novel Inhibitors of Glutaminyl Cyclase
  申请人：Thormann Michael

  公开号：US20080207715A1

  公开（公告）日：2008-08-28

  The present invention relates to compounds of formula (I), combinations and uses thereof for disease therapy, wherein: R 1 represents heteroaryl, -carbocyclyl-heteroaryl, -alkenylheteroaryl or -alkylheteroaryl; R 2 represents alkyl, which may optionally be substituted by one or more groups selected from amino, halogen, hydroxyl, -alkoxy, -thioalkyl, —C(O)O-alkyl and —C(O)OH; carbocyclyl, which may optionally be substituted by one or more groups selected from alkyl, haloalkyl, amino, halogen, hydroxyl, alkoxy-, -thioalkyl, —C(O)O-alkyl and —C(O)OH; alkenyl; alkynyl; -alkyl-aryl; -alkyl-heteroaryl; -alkyl-heterocyclyl; -alkyl-carbocyclyl; -aryl-heteroaryl; -heteroaryl-aryl; -heteroaryl-heteroaryl; -aryl-aryl; -aryl (monocyclic or bicyclic); heteroaryl (monocyclic or bicyclic); heterocyclyl; or R 2 together with R 4 may form a carbocyclyl group optionally substituted by one or more alkyl groups; R 3 represents alkyl, which may optionally be substituted by one or more groups selected from amino, halogen, hydroxyl, alkoxy-, -thioalkyl, —C(O)OH and —C(O)O-alkyl; carbocyclyl, which may optionally be substituted by one or more groups selected from alkyl, amino, halogen, haloalkyl, hydroxyl, -alkoxy, -thioalkyl, —C(O)OH and —C(O)O-alkyl; alkenyl; -alkyl-aryl; -alkyl(aryl) 2 , -alkyl(heteroaryl) 2 , -alkyl(aryl)(heteroaryl), -alkyl-heteroaryl; -alkyl-heterocyclyl which heterocyclyl group may optionally be substituted by one or more groups selected from alkyl, hydroxy and oxo ; -alkyl-carbocyclyl; -aryl-heteroaryl; -heteroaryl-aryl; -aryl-aryl; -aryl-O-aryl, -heteroaryl-heteroaryl; -aryl; heteroaryl; heterocyclyl; -aryl-alkyl-aryl; -aryl-O-alkyl-aryl; -alkyl-C(O)—NH-alkyl-aryl; -alkyl-C(O)—NH-alkyl-heteroaryl; -alkyl-C(O)—NH-alkyl-heterocyclyl; -alkyl-C(O)—(N-piperidinyl) or -alkyl-C(O)—(N-pyrrolidinyl) in which piperidinyl or pyrrolidinyl may optionally be fused to optionally substituted phenyl. R 4 represents H or alkyl.

  本发明涉及式(I)化合物、组合物及其在疾病治疗中的用途，其中：R1表示杂环芳基、-碳环芳基-杂环芳基、-烯基杂环芳基或-烷基杂环芳基；R2表示烷基，该烷基可以选择性地被氨基、卤素、羟基、-烷氧基、-硫代烷基、-C（O）O-烷基和-C（O）OH中的一个或多个基团取代；碳环芳基，该碳环芳基可以选择性地被烷基、卤代烷基、氨基、卤素、羟基、烷氧基、-硫代烷基、-C（O）O-烷基和-C（O）OH中的一个或多个基团取代；烯基；炔基；-烷基-芳基；-烷基-杂环芳基；-烷基-杂环环烷基；-烷基-碳环芳基；-芳基-杂环芳基；-杂环芳基-芳基；-杂环芳基-杂环芳基；-芳基-芳基；-芳基（单环或双环）；杂环芳基（单环或双环）；杂环环烷基；或R2与R4一起可以形成一个碳环芳基，该碳环芳基可以选择性地被一个或多个烷基取代；R3表示烷基，该烷基可以选择性地被氨基、卤素、羟基、烷氧基、-硫代烷基、-C（O）OH和-C（O）O-烷基中的一个或多个基团取代；碳环芳基，该碳环芳基可以选择性地被烷基、氨基、卤素、卤代烷基、羟基、-烷氧基、-硫代烷基、-C（O）OH和-C（O）O-烷基中的一个或多个基团取代；烯基；-烷基-芳基；-烷基（芳基）2、-烷基（杂环芳基）2、-烷基（芳基）（杂环芳基）、-烷基-杂环芳基；-烷基-杂环环烷基，其中杂环环烷基可以选择性地被烷基、羟基和氧代基取代；-烷基-碳环芳基；-芳基-杂环芳基；-杂环芳基-芳基；-芳基-芳基；-芳基-O-芳基、-杂环芳基-杂环芳基；-芳基；杂环芳基；杂环环烷基；-芳基-烷基-芳基；-芳基-O-烷基-芳基；-烷基-C（O）-NH-烷基-芳基；-烷基-C（O）-NH-烷基-杂环芳基；-烷基-C（O）-NH-烷基-杂环环烷基；-烷基-C（O）-（N-哌啶基）或-烷基-C（O）-（N-吡咯烷基），其中哌啶基或吡咯烷基可以选择性地与可选择取代的苯基融合；R4表示H或烷基。
• NOVEL INHIBITORS OF GLUTAMINYL CYCLASE
  申请人：Probiodrug AG

  公开号：EP2086960B1

  公开（公告）日：2014-03-05
• US7741354B2
  申请人：——

  公开号：US7741354B2

  公开（公告）日：2010-06-22