3-benzoylamino-3-[4-(2-{4-[(2,3-dihydro-indole-1-carbonyl)-amino]-3-methoxy-phenyl}-acetylamino)-phenyl]-propionic acid

• 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: 3-benzoylamino-3-[4-(2-{4-[(2,3-dihydro-indole-1-carbonyl)-amino]-3-methoxy-phenyl}-acetylamino)-phenyl]-propionic acid
• 英文别名: 3-Benzamido-3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]propanoic acid
• 化学式: C₃₄H₃₂N₄O₆
• 分子量: 592.651
• InChiKey: VCHXBEBKYWUGHI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  44
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  137
• 氢给体数：
  4
• 氢受体数：
  6

文献信息

• Substituted ureas
  申请人：——

  公开号：US20020082255A1

  公开（公告）日：2002-06-27

  The invention is directed to physiologically active compounds of general formula (I): 1 wherein R 1 is lower alkyl, R 2 is aryl, arylalkyl, heteroaryl or heteroarylalkyl, or R 1 and R 2 together with the nitrogen atom to which they are attached form a cyclic amine, Ar 1 is aryldiyl or heteroaryldiyl, Ar 2 is optionally substituted phenylene or heteroaryldiyl, L 1 is an a —R 5 —R 6 — linkage where R 5 is alkylene, alkenylene or alkynylene and R 6 is a direct bond, cycloalkylene, heterocycloalkylene, arylene, heteroaryldiyl, —C(═Z 1 )—NR 4 —, —NR 4 —C(═Z 1 )—, —Z 1 —, —C(═O)—, —C(═NOR 4 )—, —NR 4 —, —NR 4 —C(═Z 1 )—NR 4 —, —SO 2 —NR 4 —, —NR 4 —SO 2 —, —O—C(═O)—, —C(═O)—O—, —NR 4 —C(═O)—O— or —O—C(═O)—NR 4 —, L 2 is a direct bond, an optionally substituted alkylene, alkenylene, alkynylene, cycloalkenylene, cycloalkylene, heteroaryldiyl, heterocycloalkylene or aryldiyl linkage, a —[C(═O)—N(R 9 )—C(R 4 )(R 10 )] p — linkage, a —Z 3 —R 11 — linkage, a —C(═O)—CH 2 —C(═O)— linkage or a —R 11 —Z 3 —R 11 — linkage, and Y is carboxy or an acid bioisostere; 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).

  该发明涉及通式（I）的生理活性化合物：其中R1是低级烷基，R2是芳基，芳基烷基，杂芳基或杂芳基烷基，或R1和R2与它们附着的氮原子一起形成环状胺，Ar1是芳基二基或杂芳基二基，Ar2是可选取代苯撑或杂芳基二基，L1是a -R5-R6-连接，其中R5是烷基，烯基或炔基，R6是直接键，环状烷基，杂环烷基，芳基，杂芳基二基，-C(═Z1)-NR4-，-NR4-C(═Z1)-，-Z1-，-C(═O)-，-C(═NOR4)-，-NR4-，-NR4-C(═Z1)-NR4-，-SO2-NR4-，-NR4-SO2-，-O-C(═O)-，-C(═O)-O-，-NR4-C(═O)-O-或-O-C(═O)-NR4-，L2是直接键，可选取代的烷基，烯基，炔基，环状烯基，环状烷基，杂芳基二基，杂环烷基或芳基二基连接，-[C(═O)-N(R9)-C(R4)(R10)]p-连接，-Z3-R11-连接，-C(═O)-CH2-C(═O)-连接或-R11-Z3-R11-连接，Y是羧基或酸生物同位素；以及相应的N-氧化物和它们的前药；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（例如水合物）。这些化合物具有有价值的药物特性，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。
• UREAS AND THEIR USE AS CELL ADHESION MODULATORS
  申请人：Aventis Pharma Limited

  公开号：EP1177186B1

  公开（公告）日：2004-03-31
• US6620832B2
  申请人：——

  公开号：US6620832B2

  公开（公告）日：2003-09-16