(R) 3-{4-[2-(4-methoxy-2-o-tolylaminobenzoxazol-6-yl)acetylamino]phenyl}butanoic acid | 288580-41-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: (R) 3-{4-[2-(4-methoxy-2-o-tolylaminobenzoxazol-6-yl)acetylamino]phenyl}butanoic acid
• 英文别名: (3R)-3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid
• CAS: 288580-41-6
• 化学式: C₂₇H₂₇N₃O₅
• 分子量: 473.528
• InChiKey: UBXPZEOEHUWSSE-QGZVFWFLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  35
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  114
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  aqueous lithium hydroxide 、 ethyl (R) 3-{4-[2-(4-methoxy-2-o-tolylaminobenzoxazol-6-yl)acetylamino]phenyl}butanoate 生成 (R) 3-{4-[2-(4-methoxy-2-o-tolylaminobenzoxazol-6-yl)acetylamino]phenyl}butanoic acid
  参考文献：
  名称：

  摘要：

  DOI：

文献信息

• Substituted bicyclic compounds
  申请人：——

  公开号：US20020137782A1

  公开（公告）日：2002-09-26

  The invention is directed to physiologically active compounds of formula (Ia): 1 wherein R 1 is optionally substituted aryl or optionally substituted heteroaryl; R 2 is hydrogen, halogen, lower alkyl or lower alkoxy; R 3 is alkylene, alkenylene or alkynylene; R 5 is hydrogen or lower alkyl; L 2 is optionally substituted alkylene or alkenylene; Y is carboxy; and Z 1 is NR 5 ; and the corresponding N-oxides, and their prodrugs; and pharmaceutically acceptable salts and solvates (e.g. hydrates) of such compounds and their N-oxides and prodrugs. 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).

  该发明涉及式(Ia)的生理活性化合物： 其中R1是可选择取代的芳基或可选择取代的杂环芳基；R2是氢、卤素、低碳基或低烷氧基；R3是烷基、烯基或炔基；R5是氢或低碳基；L2是可选择取代的烷基或烯基；Y是羧基；Z1是NR5；以及相应的N-氧化物，它们的前药；以及这些化合物及其N-氧化物和前药的药学上可接受的盐和溶剂化合物（例如水合物）。 这些化合物具有有价值的药理特性，特别是调节VCAM-1和纤维连接蛋白与整合素VLA-4（α4β1）相互作用的能力。
• BICYCLIC COMPOUNDS AND THEIR USE AS INTEGRIN RECEPTOR LIGANDS
  申请人：Aventis Pharma Limited

  公开号：EP1153017B1

  公开（公告）日：2006-05-03
• US6593354B2
  申请人：——

  公开号：US6593354B2

  公开（公告）日：2003-07-15
• [EN] BICYCLIC COMPOUNDS AND THEIR USE AS INTEGRIN RECEPTOR LIGANDS<br/>[FR] COMPOSES BICYCLIQUES ET LEUR UTILISATION COMME LIGANDS DU RECEPTEUR DE L'INTEGRINE
  申请人：AVENTIS PHARMA LTD

  公开号：WO2000049005A1

  公开（公告）日：2000-08-24

  The invention is directed to physiologically active compounds of general formula (I): wherein Het is an optionally substituted, saturated, partially saturated or fully unsaturated 8 to 10 membered bicyclic ring; R1 is optionally substituted aryl or optionally substituted heteroaryl; R2 is hydrogen, halogen, lower alkyl or lower alkoxy; L1 is an -R3-R4- linkage where R3 is alkylene, alkenylene or alkynylene and R4 is a direct bond, cycloalkylene, heterocycloalkylene, arylene, heteroaryldiyl, -C(=Z?2)-NR5-, -NR5-C(=Z2)-, -Z2¿-, -C(=O)-, -C(=NOR?5)-, -NR5-, -NR5-C(=Z2)-NR5¿-, -SO¿2?-NR?5-, -NR5-SO¿2-, -O-C(=O)-, -C(=O)-O-, -NR5-C(=O)-O- or -O-C(=O)-NR5-; L2 is optionally substituted alkylene or alkenylene; Y is carboxy or an acid bioisostere; and Z?1 is NR5¿; and the corresponding N-oxides, and their prodrugs; and pharmaceutically acceptable salts and solvates (e.g. hydrates) of such compounds and their N-oxides and prodrugs. Such compounds have valuable pharmaceutical properties, in particular the ability to regulate the interaction of VCAM-1 and fibronectin with the integrin VLA-4 (α4β1).