5-(4-Phenoxyphenyl)-5-[4-[4-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]-1,4-diazepane-1-carbonyl]benzoyl]-1,4-diazepan-1-yl]-1,3-diazinane-2,4,6-trione | 1418285-36-5

• 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: 5-(4-Phenoxyphenyl)-5-[4-[4-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]-1,4-diazepane-1-carbonyl]benzoyl]-1,4-diazepan-1-yl]-1,3-diazinane-2,4,6-trione
• 英文别名: 5-(4-phenoxyphenyl)-5-[4-[4-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]-1,4-diazepane-1-carbonyl]benzoyl]-1,4-diazepan-1-yl]-1,3-diazinane-2,4,6-trione
• CAS: 1418285-36-5
• 化学式: C₅₀H₄₆N₈O₁₀
• 分子量: 918.963
• InChiKey: UKASSNVNXOWYDK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  68
• 可旋转键数：
  10
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  216
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  5-(1,4-diazepan-1-yl)-5-(4-phenoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione 、 terephthaloyl dichloride triethylamine 以 四氢呋喃 为溶剂， 反应 8.0h， 以24%的产率得到5-(4-Phenoxyphenyl)-5-[4-[4-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]-1,4-diazepane-1-carbonyl]benzoyl]-1,4-diazepan-1-yl]-1,3-diazinane-2,4,6-trione
  参考文献：
  名称：

  MMP inhibition by barbiturate homodimers

  摘要：

  We have studied some homodimeric compounds derived from 5-homopiperazine substituted pyrimidine triones (barbiturates) with linkers in the range 2-20 carbon atoms. The compounds were designed to be capable of resisting absorption, to be stable in the gut and to maintain inhibitory potency against gelatinases and related function.The compounds were then assessed for inhibitory potency against a panel of MMPs (1, 2, 8, 9 and 13). The dimer compounds had similar potency and selectivity to the homopiperazine barbiturate monomer class. At 100 nM, selected dimers significantly inhibited cancer cell invasion in a matrigel assay using Caco-2 cells stimulated by hepatic growth factor. Finally, selected dimers showed adequate stability in simulated intestinal fluid to suggest the capacity to transit to the colon. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.11.063