2-[1-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-methylpropyl]-5-(naphthalen-2-ylmethyl)-1H-imidazole-4-carboxylic acid | 1021878-47-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-[1-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-methylpropyl]-5-(naphthalen-2-ylmethyl)-1H-imidazole-4-carboxylic acid
• CAS: 1021878-47-6
• 化学式: C₂₆H₂₅Cl₂N₃O₄S
• 分子量: 546.474
• InChiKey: PKLXUXOLWGFFOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  112
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  在 碘代三甲硅烷 作用下， 生成 2-[1-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-methylpropyl]-5-(naphthalen-2-ylmethyl)-1H-imidazole-4-carboxylic acid
  参考文献：
  名称：

  Constraining the amide bond in N-Sulfonylated dipeptide VLA-4 antagonists

  摘要：

  The integrin VLA-4 is implicated in several inflammatory disease states. In search of non-peptidic antagonists of VLA-4, rotational constraints were imposed on the amide bond of prototypical N-sulfonylated dipeptide VLA-4 antagonists. By judicious structural modi. cation of the side chains, trisubstituted imidazoles with moderate binding potencies were obtained, for example, 19, VLA-4 IC50 = 237 nM. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.045