Ethyl 2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]-3-(4-nitrophenyl)propanoate | 400648-62-6

• 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: Ethyl 2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]-3-(4-nitrophenyl)propanoate
• CAS: 400648-62-6
• 化学式: C₂₇H₃₆N₂O₆
• 分子量: 484.593
• InChiKey: PJONXDQXOVOJSX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  35
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  102
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Ethyl 2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]-3-(4-nitrophenyl)propanoate 在 palladium on activated charcoal sodium hydroxide 、 氢气 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 、 乙酸乙酯 为溶剂， 生成 3-{4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl}-2-{3-[(2,2-dimethylpropionyl)isobutylamino]-4-methoxyphenyl}propionic acid
  参考文献：
  名称：

  2,3-Diphenylpropionic acids as potent VLA-4 antagonists

  摘要：

  The discovery and SAR of 2,3-diphenylpropionic acid derivatives as highly potent VLA-4 antagonists are described. One representative compound, 9cc has inhibited intercellular adhesion by a VCAM-1/VLA-4 interaction with an IC50 of 1.7 nM, and has good pharmacokinetics and oral bioavailability. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.089
• 作为产物：
  描述：

  (4-Methoxy-3-{[1-phenyl-meth-(E)-ylidene]-amino}-phenyl)-acetic acid ethyl ester 在 盐酸 、 三乙酰氧基硼氢化钠 、 三乙胺 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 为溶剂， 生成 Ethyl 2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]-3-(4-nitrophenyl)propanoate
  参考文献：
  名称：

  2,3-Diphenylpropionic acids as potent VLA-4 antagonists

  摘要：

  The discovery and SAR of 2,3-diphenylpropionic acid derivatives as highly potent VLA-4 antagonists are described. One representative compound, 9cc has inhibited intercellular adhesion by a VCAM-1/VLA-4 interaction with an IC50 of 1.7 nM, and has good pharmacokinetics and oral bioavailability. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.089

文献信息

• 2,3-Diphenylpropionic acid derivatives or their salts, medicines or cell adhesion inhibitors containing the same, and their usage
  申请人：——

  公开号：US20040072878A1

  公开（公告）日：2004-04-15

  A 2,3-diphenylpropionic acid derivatives or the salts represented by general formula (1) below; and pharmaceutical compositions and cell adhesion inhibitors comprising the derivatives or the salts as the active ingredient. In the formula, A, B and C independently represents a hydrogen atom or a monovalent substituent; and X and X′ independently represents a hydrogen atom or a monovalent substituent. 1

  以下是通式（1）所表示的2,3-二苯丙酸衍生物或其盐；以及以该衍生物或盐作为活性成分的药物组合物和细胞黏附抑制剂。在该式中，A、B和C分别表示氢原子或一价取代基；X和X'分别表示氢原子或一价取代基。
• 2,3-DIPHENYLPROPIONIC ACID DERIVATIVES OR THEIR SALTS, MEDICINES OR CELL ADHESION INHIBITORS CONTAINING THE SAME, AND THEIR USAGE
  申请人：Kaken Pharmaceutical Co., Ltd.

  公开号：EP1325903A1

  公开（公告）日：2003-07-09

  A 2,3-diphenylpropionic acid derivatives or the salts represented by general formula (1) below; and pharmaceutical compositions and cell adhesion inhibitors comprising the derivatives or the salts as the active ingredient. In the formula, A, B and C independently represents a hydrogen atom or a monovalent substituent; and X and X' independently represents a hydrogen atom or a monovalent substituent.

  2,3-二苯基丙酸衍生物或以下通式(1)所代表的盐；以及包含这些衍生物或盐作为活性成分的药物组合物和细胞粘附抑制剂。式中，A、B 和 C 分别代表氢原子或一价取代基；X 和 X'分别代表氢原子或一价取代基。
• US7335673B2
  申请人：——

  公开号：US7335673B2

  公开（公告）日：2008-02-26