3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid
• 化学式: C₂₁H₂₅NO₄S
• 分子量: 387.5
• InChiKey: VFDIYVWLBRHPLY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  5

文献信息

• Hydroxamic and carboxylic acid derivatives
  申请人：——

  公开号：US20020022635A1

  公开（公告）日：2002-02-21

  A phacologically actve compound of forula (1) 1 wherein R 1 is OH or NHOH R 2 is H, alkyl, alkenyl, aryl, arylakyl, heteroaryl, heteroarylalkyl, cycloalkyl, cycloakylalkyl, heterocyclo, or heterocycloalkyl (any of which may be optionally substituted with one or more substituents selected from R 6 , W and WR 6 ); and R 3 is H or alkyl; or R 2 , R 3 and the carbon atom to which they are attached together represent a carbocyclic or heterocyclic ring (either of which may be substituted with one or more substituents selected fom R 6 , W and WR 6 ); R 4 is alkyl, cycloalkyl, OR 9 , CO 2 R 14 , COR 10 , S(O) q R 10 where q is 0.1 or 2, CONR 7 R 8 , CN or S(O) q NR 7 R 4 ; substituents may be attached to th same carbon atom to from C(R 4 ) 2 , where each R 4 may be the same or dfferent, and C(R 4 ) 2 may represent C═O; R 5 is aklyl, cycloalkyl, aryl, heteroaryl, hetrocyclo, CF 3 , OR 9 , COR 10 , S(O) 9 R 10 , CO 2 R 14 , CONR 7 R 8 , S(O)NR 7 R 8 . halogen, NR 10 R 11 or CN, or two adjacent R 5 substituents may be combined to form a heterocyclic ring, R 6 is OR 9 , COR 10 , CO 2 R 15 , CONR 7 R 8 , NR 10 R 11 , S(O) 9 R 10 , S(O) 9 NR 7 R 8 , ═O, ═NOR 10 , succinimido or the group 2 R 7 and R 8 , which may be the same or different, are each H, alkyl, cycloalkyl, aryl, heteroaryl, heterocyclo, arylalkyl, heterarylalkyl, heterocycloalkyl, or cycloalkylalkyl, or R 7 and R 8 and the nitrogento which they are attached together represent a heterocyclic ring; R 9 is alkyl, CF 3 , CHF 2 , CH 2 F, cycloalkyl, aryl, heterocyclo, arylalkyl, heterarylalkyl, heterocycloalkyl or cycloalkylalkyl, R 10 is H, alkyl, cycloalkyl, aryl, heteraryl, heterocyclo, arylalkyl, heterarylalkyl, heterocycloalkyl or cycloalkylalkyl; and R 11 is H, alkyl, cycloalkyl, aryl, heteroaryl, heterocyclo, arylalkyl, heterarylalkyl, heterocycloalkyl, cycloalkylalkyl, COR 12 , CONR 7 R 8 , S(O) q R 12 or S(O) q NR 7 R 8 ; or R 10 and R 11 and the nitrogen to which they are attatched together represent a heterocyclic ring; R 12 is OR 9 or R 13 ; R 13 is alkyl, cycloalkyl, aryl, heteroaryl, heterocyclo, arylalkyl, heterarylalkyl, heterocycloalkyl or cycloalkylalkyl; R 14 is H, alkyl, or cycloalkyl; R 15 is H, alkyl, cycloalkyl, arylalkyl or heteroarylalkyl; R 16 is H or alkyl, A is aryl or heteroaryl, provided that when A is phenyl, R 3 is H, W is alkyl, cycloalkyl, cycloalkylalkyl, aryl, arylalkyl, heteroaryl, heteroarylalkyl, heterocyclo or haterocycloalkyl, each k and m is independently 0, 1, 2 or 3; n is 0 or 1; and p is 0, 1 or 2; or a salt, solvate, hydrate, N-oxide, protected amino, protected carboxy or protected hydroxamic acid derivative thereof

  一种具有公式（1）的药理活性化合物，其中R1为OH或NHOHR2为H，烷基，烯基，芳基，芳基烷基，杂芳基，杂芳基烷基，环烷基，环烷基烷基，杂环烷基或杂环烷基烷基（其中任何一个都可以选择性地用R6，W和WR6中的一个或多个取代基进行取代）；而R3为H或烷基；或R2，R3和它们所连接的碳原子一起表示一个碳环或杂环（任何一个都可以选择性地用R6，W和WR6中的一个或多个取代基进行取代）；R4为烷基，环烷基，OR9，CO2R14，COR10，S（O）qR10，其中q为0.1或2，CONR7R8，CN或S（O）qNR7R4；取代基可以连接到同一个碳原子以形成C（R4）2，其中每个R4可以相同或不同，而C（R4）2可以表示C═O；R5为烷基，环烷基，芳基，杂芳基，杂环烷基，CF3，OR9，COR10，S（O）9R10，CO2R14，CONR7R8，S（O）NR7R8，卤素，NR10R11或CN，或者两个相邻的R5取代基可以结合成一个杂环状环；R6为OR9，COR10，CO2R15，CONR7R8，NR10R11，S（O）9R10，S（O）9NR7R8，═O，═NOR10，琥珀酰亚胺或2R7和R8的基团，其中R7和R8可以相同或不同，它们都是H，烷基，环烷基，芳基，杂芳基，芳基烷基，杂芳基烷基，杂环烷基或环烷基烷基，或者R7和R8以及它们所连接的氮一起表示一个杂环状环；R9为烷基，CF3，CHF2，CH2F，环烷基，芳基，杂环烷基，芳基烷基，杂芳基烷基，杂环烷基或环烷基烷基；R10为H，烷基，环烷基，芳基，杂芳基，杂环烷基，芳基烷基，杂芳基烷基，杂环烷基或环烷基烷基；而R11为H，烷基，环烷基，芳基，杂芳基，杂环烷基，芳基烷基，杂芳基烷基，杂环烷基，环烷基烷基，COR12，CONR7R8，S（O）qR12或S（O）qNR7R8；或R10和R11以及它们所连接的氮一起表示一个杂环状环；R12为OR9或R13；R13为烷基，环烷基，芳基，杂芳基，杂环烷基，芳基烷基，杂芳基烷基，杂环烷基或环烷基烷基；R14为H，烷基或环烷基；R15为H，烷基，环烷基，芳基烷基或杂芳基烷基；R16为H或烷基；A为芳基或杂芳基，但是当A为苯基时，R3为H，W为烷基，环烷基，环烷基烷基，芳基，芳基烷基，杂芳基，杂芳基烷基，杂环烷基或杂环烷基烷基，每个k和m独立地为0、1、2或3；n为0或1；而p为0、1或2；或其盐、溶剂化合物、水合物、N-氧化物、保护氨基、保护羧基或保护羟胺酸衍生物。
• HYDROXAMIC AND CARBOXYLIC ACID DERIVATIVES HAVING MMP AND TNF INHIBITORY ACTIVITY
  申请人：Darwin Discovery Limited

  公开号：EP1292576A1

  公开（公告）日：2003-03-19
• US6506773B2
  申请人：——

  公开号：US6506773B2

  公开（公告）日：2003-01-14
• US6933306B2
  申请人：——

  公开号：US6933306B2

  公开（公告）日：2005-08-23
• [EN] HYDROXAMIC AND CARBOXYLIC ACID DERIVATIVES HAVING MMP AND TNF INHIBITORY ACTIVITY<br/>[FR] DERIVES D'ACIDES HYDROXAMIQUE ET CARBOXYLIQUE PRESENTANT UNE ACTIVITE INHIBITRICE DE MMP ET DE TNF
  申请人：DARWIN DISCOVERY LTD

  公开号：WO2001087844A1

  公开（公告）日：2001-11-22

  A pharmacologically active compound of formula (I) having MMP and TNF inhibitory activity for use in the treatment of cancer, inflammation, or an autoimmune, infection or ocular disease.