(S)-3-{4-[3-Chloro-1-isoquinolinyloxy]phenyl}-2-{[(azepan-1-yl)-3,4-dioxocyclobut-1-enyl]amino}propanoic acid | 378235-48-4

• 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-Chloro-1-isoquinolinyloxy]phenyl}-2-{[(azepan-1-yl)-3,4-dioxocyclobut-1-enyl]amino}propanoic acid
• 英文别名: (2S)-2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid
• CAS: 378235-48-4
• 化学式: C₂₈H₂₆ClN₃O₅
• 分子量: 519.985
• InChiKey: WMUPXLBYNMWOBV-NRFANRHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  8

文献信息

• 3-SUBSTITUTED ISOQUINOLIN-1-YL DERIVATIVES
  申请人：Celltech R&D Limited

  公开号：EP1284967A1

  公开（公告）日：2003-02-26
• US6403608B1
  申请人：——

  公开号：US6403608B1

  公开（公告）日：2002-06-11
• [EN] 3-SUBSTITUTED ISOQUINOLIN-1-YL DERIVATIVES<br/>[FR] DERIVES DE ISOQUINOLINE-1-YL 3-SUBSTITUE
  申请人：CELLTECH R&D LTD

  公开号：WO2001092233A1

  公开（公告）日：2001-12-06

  3-Substituted isoquinoline containing squaric acids of formula (1) are described wherein Ar1 is a 3-substituted isoquinolin-1-yl group; L2 is a covalent bond or a linker atom or group; Ar2 is an optionally substituted aromatic or heteroanomatic chain; Alk is a chain (a), (b), (c) or (d) in which R is a carboxylic acid (-CO¿2?H) or a derivative or biostere thereof; R?1¿ is a hydrogen atom or a C¿1-6?alkyl group; L?1¿ is a covalent bond or a linker atom or group; Alk1 is an optionally substituted aliphatic chain; n is zero or the integer 1; R2 is a hydrogen atom or an optionally substituted heteroaliphatic, cycloaliphatic, heterocycloaliphatic, polycycloaliphatic, heteropolycycloaliphatic, 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 immune or inflammatory disorder or disorders involving the inappropriate growth or migration of cells.