3-[2-[2-(2-methylanilino)-1,3-benzoxazole-6-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]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-[2-[2-(2-methylanilino)-1,3-benzoxazole-6-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]butanoic acid
• 化学式: C₂₈H₂₇N₃O₄
• 分子量: 469.5
• InChiKey: LDNGPIKDGKYJOE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  95.7
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• Substituted tetrahydroisoquinolines
  申请人：Aventis Pharma Limited

  公开号：US20040122047A1

  公开（公告）日：2004-06-24

  The invention is directed to physiologically active compounds of formula (I): 1 wherein: R 1 represents optionally substituted aryl, optionally substituted heteroaryl, R 3 NH—Ar 1 —L 2 — or R 3 —NH—C(═O)—NH—Ar 2 —L 2 —; R 3 represents aryl or heteroaryl; Ar 1 represents a saturated, partially saturated or fully unsaturated 8- to 10-membered bicyclic ring systerm containing at least one heteroatom selected from O, S or N; Ar 2 represents aryldiye or heteroaryldiyl; L 1 represents a linkage, such as an alkylene linkage; L 2 represents an alkylene chain linkage; R 2 represents hydrogen, halogen, C 1-4 alkyl or C 1-4 alkoxy; and Y is carboxy or an acid bioisostere; but excluding compounds where an oxygen, nitrogen or sulfur atom is attached directly to a carbon carbon multiple bond of an alkenylene or alkynylene residue; and the corresponding N-oxides and ester prodrugs thereof, and the pharmaceutically acceptable salts and solvates of such compounds, and the N-oxides and ester prodrugs thereof. Such compounds have valuable pharmaceutical properties, in particular the ability to regulate the interaction of VCAM-1 and fibronectin with the integrin VLA-4 (&agr;4&bgr;1).

  本发明涉及式（I）的生理活性化合物：1其中：R1表示可选取代的芳基，可选取代的杂芳基，R3NH—Ar1—L2—或R3—NH—C(═O)—NH—Ar2—L2—；R3表示芳基或杂芳基；Ar1表示含有至少一个从O、S或N中选取的杂原子的饱和、部分饱和或完全不饱和的8至10个成员的双环状环系；Ar2表示芳基双亚基或杂芳基双亚基；L1表示连接，例如烷基连接；L2表示烷基链连接；R2表示氢、卤素、C1-4烷基或C1-4烷氧基；Y是羧基或酸生物异构体；但不包括氧、氮或硫原子直接连接到烯烃或炔烃残基的碳碳多键的化合物；以及其相应的N-氧化物和酯前药、该化合物的药学上可接受的盐和溶剂化物，以及其N-氧化物和酯前药。这些化合物具有有价值的药物性质，特别是调节VCAM-1和纤维连接蛋白与整合素VLA-4(&agr;4&bgr;1)相互作用的能力。
• SUBSTITUTED TETRAHYDROISOQUINOLINES FOR USE IN THE TREATMENT OF INFLAMMATORY DISEASES
  申请人：Aventis Pharma Limited

  公开号：EP1392306A1

  公开（公告）日：2004-03-03
• US7211586B2
  申请人：——

  公开号：US7211586B2

  公开（公告）日：2007-05-01
• [EN] SUBSTITUTED TETRAHYDROISOQUINOLINES FOR USE IN THE TREATMENT OF INFLAMMATORY DISEASES<br/>[FR] TETRAHYDROISOQUINOLINES SUBSTITUEES DESTINEES AU TRAITEMENT DES MALADIES INFLAMMATOIRES
  申请人：AVENTIS PHARMA LIMTIED

  公开号：WO2002098426A1

  公开（公告）日：2002-12-12

  The invention is directed to physiologically active compounds of formula (I): wherein: R<1> represents optionally substituted aryl, optionally substituted heteroaryl, R<3>NH-Ar<1>-L<2>- or R<3>-NH-C(=O)-NH-Ar<2>-L<2>-; R<3> represents aryl or heteroaryl; Ar<1> represents a saturated, partially saturated or fully unsaturated 8- to 10-membered bicyclic ring system containing at least one heteroatom selected from O, S or n; Ar<2> represents aryldiyl or heteroaryldiyl; L<1> represents a linkage, such as an alkylene linkage; L<2> represents an alkylene chain linkage; R<2> represents hydrogen, halogen, C1-4alkyl or C1-4alkoxy; and Y is carboxy or an acid bioisostere; but excluding compounds where an oxygen, nitrogen or sulfur atom is attached directly to a carbon carbon multiple bond of an alkenylene or alkynylene residue; and the corresponding N-oxides and ester prodrugs thereof, and the pharmaceutically acceptable salts and solvates of such compounds, and the N-oxides and ester prodrugs thereof. Such compounds have valuable pharmaceutical properties, in particular the ability to regulate the interaction of VCAM-1 and fibronectin with the integrin VLA-4( alpha 4 beta 1).