(2S)-2-[(3,5-dichloropyridine-4-carbonyl)-amino]-3-(1-methanesulfonyl-1H-indol-3-yl)-propionic 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-[(3,5-dichloropyridine-4-carbonyl)-amino]-3-(1-methanesulfonyl-1H-indol-3-yl)-propionic acid
• 英文别名: (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid
• 化学式: C₁₈H₁₅Cl₂N₃O₅S
• 分子量: 456.306
• InChiKey: PAVZEFRXDJDNCP-AWEZNQCLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  127
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• Tryptophan derivatives
  申请人：——

  公开号：US20020115692A1

  公开（公告）日：2002-08-22

  Tryptophan derivatives of formula (1) are described: 1 wherein: Ar is an optionally substituted aromatic or heteroaromatic group; X is an oxygen or sulphur atom; Alk is a chain 2 in which m is zero or the integer 1 or 2 and R is a carboxylic acid (—CO 2 H) or a derivative or biostere thereof; R 2 is an optionally substituted aliphatic group; R 3 is an optional substituent; n is zero or the integer 1, 2 or 3; and the salts, solvates, hydrates and N-oxides thereof. The compounds are able to inhibit the binding of LFA-1 to its ligands and are of use in the prophylaxis and treatment of inflammatory diseases or disorders or autoimmune diseases.

  描述了式（1）的色氨酸衍生物：其中：Ar是可选择性取代的芳香族或杂环芳香族基团；X是氧或硫原子；Alk是链2，其中m为零或整数1或2，R是羧酸（—CO2H）或其衍生物或生物立体异构体；R2是可选择性取代的脂肪基团；R3是可选取代基；n为零或整数1、2或3；以及其盐、溶剂合物、水合物和N-氧化物。这些化合物能够抑制LFA-1与其配体的结合，并可用于预防和治疗炎症性疾病或紊乱或自身免疫性疾病。
• [EN] 1-SULFONYL SUBSTITUTED TRYPTOPHANE DERIVATIVES AND ITS USE AS INTEGRIN INHIBITORS<br/>[FR] DERIVES DE TRYPTOPHANE A SUBSTITUTION 1-SULFONYLE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE L'INTEGRINE
  申请人：CELLTECH R&D LTD

  公开号：WO2002042294A1

  公开（公告）日：2002-05-30

  Trytophan derivatives of formula (1) are described: wherein Ar is an optionally substituted aromatic or heteroaromatic group; X is an oxygen or sulphur atom; Alk is a chain (a), (b) or (c), in which m is zero or the integer 1 or 2 and R is a carboxylic acid (-CO2H) or a derivative or biostere thereof; R2 is an optionally substituted aliphatic group; R3 is an optional substituent; n is zero or the integer 1, 2 or 3; and the salts, solvates, hydrates and N-oxides thereof. The compounds are able to inhibit the binding of LFA-1 to its ligands and are of use in the prophylaxis and treatment of inflammatory diseases or disorders or autoimmune diseases.