3-{4-[(3,5-dichloroisonicotinoyl)amino]phenyl}-3-[({2-[(2,5-dimethoxyphenyl)thio]-3-pyridinyl}carbonyl)amino]propanoic 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-{4-[(3,5-dichloroisonicotinoyl)amino]phenyl}-3-[({2-[(2,5-dimethoxyphenyl)thio]-3-pyridinyl}carbonyl)amino]propanoic acid
• 英文别名: 3-[4-[(3,5-Dichloropyridine-4-carbonyl)amino]phenyl]-3-[[2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carbonyl]amino]propanoic acid
• 化学式: C₂₉H₂₄Cl₂N₄O₆S
• 分子量: 627.505
• InChiKey: BOTQAPDHRBLLBE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  42
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  165
• 氢给体数：
  3
• 氢受体数：
  9

文献信息

• BETA-ALANINE DERIVATIVES AS ALPHA 4 INTEGRIN INHIBITORS
  申请人：CELLTECH THERAPEUTICS LIMITED

  公开号：EP1135371A1

  公开（公告）日：2001-09-26
• US6953798B1
  申请人：——

  公开号：US6953798B1

  公开（公告）日：2005-10-11
• [EN] beta -ALANINE DERIVATIVES AS alpha 4 INTEGRIN INHIBITORS<br/>[FR] DÉRIVES DE beta -ALANINE COMME INHIBITEURS DES alpha 4 INTÉGRINES
  申请人：CELLTECH THERAPEUTICS LTD

  公开号：WO2000032575A1

  公开（公告）日：2000-06-08

  Alkanoic acid derivatives of formula (1) are described: Ar1(Alka)rL?1Ar2CH(R1)C(Ra)(Ra'¿)R wherein Ar1 is an optionally substituted aromatic or heteroaromatic group; L1 is a covalent bond or a linker atom or group; Ar2 is an optionally substituted phenylene or nitrogen-containing six-membered heteroarylene group; R is a carboxylic acid (-CO¿2?H) or a derivative thereof; and the salts, solvates, hydrates and N-oxides thereof. The compounds are able to inhibit the binding of α4 integrins to their ligands and are of use in the prophylaxis and treatment of immune or inflammatory disorders.