3-{3-[3-Methyl-1-(2-{4-[3-(4-methyl-pyridin-3-yl)-ureido]-phenyl}-acetylamino)-butyl]-isoxazol-5-yl}-propionic 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-{3-[3-Methyl-1-(2-{4-[3-(4-methyl-pyridin-3-yl)-ureido]-phenyl}-acetylamino)-butyl]-isoxazol-5-yl}-propionic acid
• 英文别名: 3-[3-[3-Methyl-1-[[2-[4-[(4-methylpyridin-3-yl)carbamoylamino]phenyl]acetyl]amino]butyl]-1,2-oxazol-5-yl]propanoic acid
• 化学式: C₂₆H₃₁N₅O₅
• 分子量: 493.563
• InChiKey: HSLUFVRGGRDVCQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  36
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  146
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  {4-[3-(4-methyl-pyridin-3-yl)ureido]-phenyl}-acetic acid 生成 3-{3-[3-Methyl-1-(2-{4-[3-(4-methyl-pyridin-3-yl)-ureido]-phenyl}-acetylamino)-butyl]-isoxazol-5-yl}-propionic acid
  参考文献：
  名称：

  Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases

  摘要：

  描述了公式（1.0.0）的化合物，其中A例如是芳基、杂环芳基或杂环烷基，Y最好是—C(═O)—；B是从一组基团中独立选择的，其中最优选的是部分式（1.1.2）和（1.1.6）的基团；E是单键、氧、1,1-环丙基、C(CH3)2、CF2或部分式（1.9.0）的桥接基团；其中当R1具有一价取代基含义时，R1a是氢；当R1具有二价取代基含义时，R1a是单键。所述化合物可用于通过抑制细胞粘附和随后由VLA-4介导的与细胞粘附相关的病理过程来治疗或预防炎症性、自身免疫性或呼吸道疾病的方法中。

  公开号：

  US06306887B1

文献信息

• NON-PEPTIDYL INHIBITORS OF VLA-4 DEPENDENT CELL BINDING USEFUL IN TREATING INFLAMMATORY, AUTOIMMUNE, AND RESPIRATORY DISEASES
  申请人：Pfizer Products Inc.

  公开号：EP1091943B1

  公开（公告）日：2005-11-30
• US6355662B1
  申请人：——

  公开号：US6355662B1

  公开（公告）日：2002-03-12
• US6306887B1
  申请人：——

  公开号：US6306887B1

  公开（公告）日：2001-10-23
• [EN] NON-PEPTIDYL INHIBITORS OF VLA-4 DEPENDENT CELL BINDING USEFUL IN TREATING INFLAMMATORY, AUTOIMMUNE, AND RESPIRATORY DISEASES<br/>[FR] INHIBITEURS NON PEPTIDYLE DE LA LIAISON CELLULAIRE DEPENDANT DE VLA-4 UTILES DANS LE TRAITEMENT DES MALADIES INFLAMMATOIRES, AUTO-IMMUNES ET RESPIRATOIRES
  申请人：PFIZER PROD INC

  公开号：WO2000000477A1

  公开（公告）日：2000-01-06

  Compounds of Formula (1.0.0) are described, wherein A is for example aryl, heteroaryl or heterocyclyl, Y is preferably -C(=O)-; B is independently selected from a group of moieties, the most preferred of which are those of partial Formulas (1.1.2) and (1.1.6), and E is a single bond; oxygen; 1,1-cyclopropyl; C(CH3)2; CF2; or a bridging moiety of partial Formula (1.9.0), where R1a is hydrogen when R1 has the meaning of a mono-valent substituent; and R1a is a single bond when R1 has the meaning of a di-valent substituent. Said compounds are useful in methods of treating or preventing an inflammatory, autoimmune or respiratory disease by inhibiting cell adhesion and consequent or associated pathogenic processes subsequently mediated by VLA-4.
• Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases
  申请人：Pfizer Inc

  公开号：US06306887B1

  公开（公告）日：2001-10-23

  Compounds of Formula (1.0.0): are described wherein A is for example aryl, heteroaryl or heterocyclyl, Y is preferably —C(═O)—; B is independently selected from a group of moieties, the most preferred of which are those of partial Formulas (1.1.2) and (1.1.6): and E is a single bond; oxygen; 1,1-cyclopropyl; C(CH3)2; CF2; or a bridging moiety of partial Formula (1.9.0): where R1a is hydrogen when R1 has the meaning of a mono-valent substituent; and R1a is a single bond when R1 has the meaning of a di-valent substituent. Said compounds are useful in methods of treating or preventing an inflammatory, autoimmune or respiratory diseases by inhibiting cell adhesion and consequent or associated pathogenic processes subsequently mediated by VLA-4.

  描述了公式（1.0.0）的化合物，其中A例如是芳基、杂环芳基或杂环烷基，Y最好是—C(═O)—；B是从一组基团中独立选择的，其中最优选的是部分式（1.1.2）和（1.1.6）的基团；E是单键、氧、1,1-环丙基、C(CH3)2、CF2或部分式（1.9.0）的桥接基团；其中当R1具有一价取代基含义时，R1a是氢；当R1具有二价取代基含义时，R1a是单键。所述化合物可用于通过抑制细胞粘附和随后由VLA-4介导的与细胞粘附相关的病理过程来治疗或预防炎症性、自身免疫性或呼吸道疾病的方法中。