2(R)-{[N-(1-Aminoisoquinoline)-7-oyl]amino}-2-phenylethyl benzamide | 221050-43-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2(R)-{[N-(1-Aminoisoquinoline)-7-oyl]amino}-2-phenylethyl benzamide
• 英文别名: 1-amino-N-[(1R)-2-benzamido-1-phenylethyl]isoquinoline-7-carboxamide
• CAS: 221050-43-7
• 化学式: C₂₅H₂₂N₄O₂
• 分子量: 410.475
• InChiKey: IMAGAUURWBQWBR-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  97.1
• 氢给体数：
  3
• 氢受体数：
  4

文献信息

• 1-amino-7-isoquinoline derivatives as serine protease inhibitors
  申请人：——

  公开号：US20020040144A1

  公开（公告）日：2002-04-04

  The invention relates to serine protease inhibitor compounds of formula (I) 1 where R 1 is hydrogen, halo, cyano, nitro or hydroxyl, amino, alkoxy, alkyl, aminoalkyl, hydroxyalkyl, thiol, alkylthio, aminosulphonyl, alkoxyalkyl, alkoxycarbonyl, acyloxymethoxycarbonyl or alkylamino optionally substituted by hydroxy, alkylamino, alkoxy, oxo, aryl, cycloalkyl, amino, halo, cyano, nitro, thiol, alkylthio, alkylsulphonyl, alkylsulphenyl, alkylsulphonamido, alkylaminosulphonyl, haloalkoxy and haloalkyl; R 2 is hydrogen, halo, methyl, amino, hydroxy, or oxo; and R is X-X-Y(R 7 )-L-Lp(D)n; wherein each X independently is C, N, O or S atom or a CO, CR 1 , C (R 1 ) 2 or NR 1 group, at least one X being C, CO, CR 1 or a C(R 1 ) 2 group; Y (the &agr;-atom) is a nitrogen atom or a CR 1 group or Y and L taken together form a cyclic group; R 7 is a lipophilic group selected from alkyl, alkenyl, mono- or bi-cycloalkyl, aryl, heteroaryl, mono- or bicycloalkylalkyl, mono- or bicycloalkylalkenyl, aralkyl, heteroaryl-alkyl, arylalkenyl, heteroarylalkenyl all optionally substituted by a group R 1 ; L is an organic linker group containing 1 to 5 backbone atoms selected from C, N, O and S, or a branched alkyl or cyclic group; Lp is a lipophilic organic group selected from alkyl, heterocyclic, alkenyl, alkaryl, cycloalkyl, polycycloalkyl, cycloalkenyl, aryl, aralkyl or haloalkyl group or a combination of two or more such groups optionally substituted by one or more of oxa, thia, aza or R 1 groups; D is a hydrogen bond donor group; and n is 0, 1 or 2 and salts thereof.

  该发明涉及公式（I）的丝氨酸蛋白酶抑制剂化合物： 其中，R1为氢、卤、氰、硝基或羟基、氨基、烷氧基、烷基、氨基烷基、羟基烷基、硫醇基、烷硫基、氨基磺酰基、烷氧基烷基、烷氧羰基、酰氧甲氧羰基或烷基氨基，可选地被羟基、烷基氨基、烷氧基、氧代基、芳基、环烷基、氨基、卤、氰、硝基、硫醇基、烷硫基、烷基磺酰基、烷基磺酚基、烷基磺酰胺基、烷基氨基磺酰基、卤代烷氧基和卤代烷基取代；R2为氢、卤、甲基、氨基、羟基或氧代基；R为X-X-Y（R7）-L-Lp（D）n；其中，每个X独立地为C、N、O或S原子或CO、CR1、C（R1）2或NR1基团，至少一个X为C、CO、CR1或C（R1）2基团；Y（α原子）为氮原子或CR1基团，或Y和L共同形成一个环状基团；R7为脂溶性基团，选自烷基、烯基、单环或双环烷基、芳基、杂环芳基、单环或双环烷基烷基、单环或双环烷基烯基、芳基烷基、杂环芳基烷基、芳基烯基、杂环芳基烯基，其中可选地被取代基R1取代；L为含有1至5个骨架原子的有机连接基团，选自C、N、O和S，或支链烷基或环状基团；Lp为脂溶性有机基团，选自烷基、杂环、烯基、烷基芳基、环烷基、多环环烷基、环烯基、芳基、芳基烷基或卤代烷基，或两个或多个此类基团的组合，可选地被氧、硫、氮或R1基团取代；D为氢键供体基团；n为0、1或2及其盐。
• 1-AMINO-7-ISOQUINOLINE DERIVATIVES AS SERINE PROTEASE INHIBITORS
  申请人：Tularik Limited

  公开号：EP1012166B1

  公开（公告）日：2003-10-29
• US6262069B1
  申请人：——

  公开号：US6262069B1

  公开（公告）日：2001-07-17
• US6420438B1
  申请人：——

  公开号：US6420438B1

  公开（公告）日：2002-07-16