N-((2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-((1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylamino)butan-2-yl)-2-(((1S,2S)-2-methylcyclopropylmethyl)amino)-6-(N-methylpropan-2-ylsulfonamido)isonicotinamide | 1221399-45-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: N-((2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-((1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylamino)butan-2-yl)-2-(((1S,2S)-2-methylcyclopropylmethyl)amino)-6-(N-methylpropan-2-ylsulfonamido)isonicotinamide
• 英文别名: N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
• CAS: 1221399-45-6
• 化学式: C₃₄H₄₃F₂N₅O₆S
• 分子量: 687.808
• InChiKey: YJNWZCYRGZEDRA-KLHWMHFJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  48
• 可旋转键数：
  15
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  162
• 氢给体数：
  5
• 氢受体数：
  12

文献信息

• [EN] ASPARTYL PROTEASE INHIBITORS<br/>[FR] INHIBITEURS D'ASPARTYL PROTÉASE
  申请人：MEDIVIR AB

  公开号：WO2010042030A1

  公开（公告）日：2010-04-15

  A compound of formula (I): N-oxides, addition salts, quaternary amines metal complexes stereochemically isomeric forms and metabolites thereof, wherein A is CR1 or N; D is H, C1-C6alkyl, C2-C6alkenyl, C2-C6alkynyl or Q is C2-C6alkenyl, C2-Cealkynyl, aryl or heterocyclyl; W is H, Ci-Cealkyl, C2-C6alkenyl, haloC1-C3alkyl, hydroxyC1-C3alkyl, C3-C6Cy cloalkyl, aryl or heterocyclyl; one of X' and X" is H or CH3, the other is C1-C3alkyl, F, OH, NRaRb, CF3 or N3; or X' and X" are both F; Y is a bond, CH2, NRa, O, CH2CH2, CH2NRa, CH2O or S(=O)r; Z is O, S(=O)r or NRa; the other variables are as defined in the specification. The compounds of the invention are inhibitors of BACE and are among other things useful for the treatment and/or prevention of conditions associated with BACE activity such as Alzheimer's disease.

  公式（I）的化合物为：N-氧化物、加合盐、季铵盐金属配合物立体化学异构体及其代谢物，其中A为CR1或N；D为H、C1-C6烷基、C2-C6烯基、C2-C6炔基或Q为C2-C6烯基、C2-C6炔基、芳基或杂环基；W为H、C1-C6烷基、C2-C6烯基、卤代C1-C3烷基、羟基C1-C3烷基、C3-C6环烷基、芳基或杂环基；X'和X"中的一个为H或CH3，另一个为C1-C3烷基、F、OH、NRaRb、CF3或N3；或X'和X"都是F；Y为键、CH2、NRa、O、 、 NRa、 O或S(=O)r；Z为O、S(=O)r或NRa；其他变量如规范中所定义。该发明的化合物是BACE的抑制剂，可用于治疗和/或预防与BACE活性相关的疾病，如阿尔茨海默病。