(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-phenylisoquinolin-1-yl)amino]phenyl]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: (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-phenylisoquinolin-1-yl)amino]phenyl]propanoic acid
• 化学式: C₃₂H₃₀N₄O₄
• 分子量: 534.6
• InChiKey: JFBJYUYRRRJPPA-SANMLTNESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  40
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  112
• 氢给体数：
  3
• 氢受体数：
  8

文献信息

• 3-SUBSTITUTED ISOQUINOLIN-1-YL DERIVATIVES
  申请人：——

  公开号：US20020177605A1

  公开（公告）日：2002-11-28

  Squaric acid derivatives of formula (1) are described: 1 wherein 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; Alk 1 is an optionally substituted aliphatic chain; n is zero or the integer 1; R 2 is a hydrogen atom or an optionally substitued heteroaliphatic, cycloaliphatic, heterocycloaliphatic, polycycloaliphatic, heteropolycyclo-aliphatic, aromatic or heteroaromatic group; Alk is a chain —CH 2 CH(R)—, —CH═C(R)—, 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; L 2 is a covalent bond or a linker atom or 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; 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 disorders, or disorders including the inappropriate growth or migration of cells.

  描述了公式（1）的Squaric酸衍生物：其中R1是氢原子或C1-6烷基基团；L1是共价键或连接原子或基团；Alk1是可选的取代脂肪链；n为零或整数1；R2是氢原子或可选取代的杂脂肪、环脂肪、杂环脂肪、多环脂肪、杂多环脂肪、芳香或杂芳香基团；Alk是链-CH2CH（R）-，-CH═C（R）-，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；L2是共价键或连接原子或基团；R16是组-L3（Alk2）tL4R20，其中L3和L4可以相同或不同，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香基团；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，或包括细胞不适当生长或迁移的疾病。
• US6469025B1
  申请人：——

  公开号：US6469025B1

  公开（公告）日：2002-10-22
• [EN] 3-SUBSTITUTED ISOQUINOLIN-1-YL DERIVATIVES<br/>[FR] DERIVES D'ISOQUINOLINE-1-YL SUBSTITUES EN 3
  申请人：CELLTECH R&D LTD

  公开号：WO2002010136A1

  公开（公告）日：2002-02-07

  Squaric acid derivatives of formula (1) are described: wherein R1 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; 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; Ar?2¿ is an optionally substituted aromatic or heteroaromatic linking group; L2 is a covalent bond or a linker atom or group; R16 is the group -L3(Alk2)tL4R20 in which L?3 and L4¿ 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, Alk2 is an optionally substituted aliphatic or heteroaliphatic chain and R20 is an optionally substituted aromatic or heteroaromatic group. 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 disorders, or disorders including the inappropriate growth or migration of cells.