3-(4-{[3-methoxy-4-(3-o-tolyl-ureido)-phenyl]-acetyl}-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-3-o-tolylpropanoic acid

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: 3-(4-{[3-methoxy-4-(3-o-tolyl-ureido)-phenyl]-acetyl}-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-3-o-tolylpropanoic acid
• 英文别名: (R,S)-3-(4-{[3-methoxy-4-(3-o-tolyl-ureido)-phenyl]-acetyl}-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-3-o-tolylpropanoic acid；3-[4-[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-3-(2-methylphenyl)propanoic acid
• 化学式: C₃₅H₃₅N₃O₆
• 分子量: 593.679
• InChiKey: RJJFYUCWALUYHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  44
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  117
• 氢给体数：
  3
• 氢受体数：
  6

文献信息

• DIHYDRO-BENZO(1,4)OXAZINES AND TETRAHYDROQUINOXALINES
  申请人：Aventis Pharma Limited

  公开号：EP1056728A1

  公开（公告）日：2000-12-06
• US6632814B1
  申请人：——

  公开号：US6632814B1

  公开（公告）日：2003-10-14
• [EN] DIHYDRO-BENZO(1,4)OXAZINES AND TETRAHYDROQUINOXALINES<br/>[FR] DIHYDRO-BENZO(1,4)OXAZINES ET TETRAHYDROQUINOXALINES
  申请人：RHONE POULENC RORER LTD

  公开号：WO2000039103A1

  公开（公告）日：2000-07-06

  The invention is directed to physiologically active compounds of formula (I) wherein R1 represents R?3-Z3, R3-L2-R4-Z3-, R3-L3-Ar1-L4-Z3- or R3-L3-Ar1-L2-R4-Z3-; R2¿ represents hydrogen, halogen, lower alkyl or lower alkoxy; A1 represents a straight chain C¿2-3?alkylene linkage optionally substituted by one or more groups chosen from alkyl, aryl, arylalkyl, heteroaryl, heteroarylalkyl, imino, oxo, thioxo, or alkyl substituted by -ZR?6, -NY1Y2, -CO¿2R6 or -C(=O)-NY1Y2; L1 represents a direct bond; an alkenylene, alkylene, alkynylene, cycloalkenylene, cycloalkylene, heteroaryldiyl, heterocycloalkylene or arylene linkage each optionally substituted by (a) an acidic functional group, cyano, oxo, -S(O)¿mR?9, R3, -C(=O)-R3, -C(=O)-OR?3, -N(R8¿)-C(=O)-R?9, -N(R8¿)-C(=O)-OR?9, -N(R8)-SO¿2-R?9, -NY4Y5¿ or -[C(=O)-N(R?10)-C(R5)(R11)]¿p-C(=O)-NY4Y5, or by (b) alkyl substituted by an acidic functional group, or by S(O)¿mR?9, -C(=O)-NY?4Y5 or -NY4Y5¿; a -[C(=O)-N(R?10)-C(R5)(R11)]¿p-linkage; a-Z2-R12-linkage; a -C(=O)-CH¿2?-C(=O)-linkage; a -R?12-Z2-R12¿- linkage; a -C(R4)(R13)-[C(=O)-N(R?10)-C(R5)(R11)]¿p- linkage; or a -L5-L6-L7- linkage; Z?1 is NR17¿ or O; Y is carboxy or an acid bioisostere; and the corresponding N-oxides, and their prodrugs; and pharmaceutically acceptable salts and solvates 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).