(S)-3-[4-(3-phenyl-2,7-naphthyridin-1-yloxy)phenyl]-2-[2-(azepan-1-yl)-3,4-dioxocyclobut-1-enylamino]propanoic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-3-[4-(3-phenyl-2,7-naphthyridin-1-yloxy)phenyl]-2-[2-(azepan-1-yl)-3,4-dioxocyclobut-1-enylamino]propanoic acid
• 英文别名: (2S)-2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-phenyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
• 化学式: C₃₃H₃₀N₄O₅
• 分子量: 562.625
• InChiKey: MGFHWHYZDRGRLQ-MHZLTWQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  42
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  122
• 氢给体数：
  2
• 氢受体数：
  9

文献信息

• 3-Substituted 2,7-naphthyridin-1-yl derivatives
  申请人：——

  公开号：US20020137935A1

  公开（公告）日：2002-09-26

  3-Substituted 2,7-naphthyridine derivatives of formula (1) are described: 1 wherein L 1 and L 1 is each a covalent bond or a linker atom or group; Alk 1 is an optionally substituted aliphatic chain; R 2 is a hydrogen atom or an optionally substitued heteroaliphatic, cycloaliphatic, heterocycloaliphatic, polycycloaliphatic, heteropolycycloaliphatic, aromatic or heteroaromatic group; 2 in which R is a carboxylic acid (—CO 2 H) or a derivative or biostere thereof; Ar 2 is an optionally substituted aromatic or heteroaromatic linking group; R 16 is the group -L 3 (Alk 2 ) t L 4 R 20 in which L 3 and L 4 which may be the same or different is each a covalent bond or a linker atom or group, t is zero or the integer 1, Alk 2 is an optionally substituted aliphatic or heteroaliphatic chain and R 20 is an optionally substituted aromatic or heteroaromatic group; and the salts, solvates, hydrates and N-oxides thereof. The compounds are able to inhibit the binding of integrins to their ligands and are of use in the prophylaxis and treatment of immuno or inflammatory disorders or disorders involving the inappropriate growth or migration of cells.

  描述了式（1）的3-取代2,7-萘啶衍生物：1其中L1和L2分别是共价键或连接原子或基团；Alk1是可选的取代脂肪链；R2是氢原子或可选的取代杂脂肪、环状脂肪、杂环状脂肪、多环状脂肪、杂多环状脂肪、芳香或杂芳基团；其中R是羧酸（-CO2H）或其衍生物或生物立体异构体；Ar2是可选的取代芳香或杂芳香连接基团；R16是-L3（Alk2）tL4R20基团，其中L3和L4可以相同也可以不同，分别是共价键或连接原子或基团，t为零或整数1，Alk2是可选的取代脂肪或杂脂肪链，R20是可选的取代芳香或杂芳基团；以及其盐、溶剂化物、水合物和N-氧化物。这些化合物能够抑制整合素与其配体的结合，并用于预防和治疗免疫或炎症性疾病或涉及细胞不适当生长或迁移的疾病。
• US6593338B2
  申请人：——

  公开号：US6593338B2

  公开（公告）日：2003-07-15