N-(3-Bromo-phenyl)-3-[4-(4,6-dichloro-[1,3,5]triazin-2-ylamino)-phenyl]-3-oxo-propionamide | 911840-99-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-(3-Bromo-phenyl)-3-[4-(4,6-dichloro-[1,3,5]triazin-2-ylamino)-phenyl]-3-oxo-propionamide
• CAS: 911840-99-8
• 化学式: C₁₈H₁₂BrCl₂N₅O₂
• 分子量: 481.136
• InChiKey: LYGPXFYBPCOHBT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  28.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  96.87
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  N-(3-Bromo-phenyl)-3-[4-(4,6-dichloro-[1,3,5]triazin-2-ylamino)-phenyl]-3-oxo-propionamide 在 盐酸 、 碳酸氢钠 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 为溶剂， 生成 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3-bromophenyl)-3-oxopropanamide
  参考文献：
  名称：

  Structure–activity relationships of novel antibacterial translation inhibitors: 3,5-Diamino-piperidinyl triazines

  摘要：

  Structure-activity relationships of the 3,5-diamino-piperidinyl triazine series, a novel class of bacterial translation inhibitors, are described. Optimization was focused on the triazine C-4 position in which aromatic substituents that contained electron-withdrawing groups led to potent inhibitors. The initial lack of antibacterial activity was correlated with poor cellular penetration. Whole cell antibacterial activity was achieved by linking additional aromatic moieties at the triazine C-4 position. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.07.052
• 作为产物：
  描述：

  3-(4-Amino-phenyl)-N-(3-bromo-phenyl)-3-oxo-propionamide 、 三聚氯氰 在 碳酸氢钠 作用下， 以 四氢呋喃 为溶剂， 反应 0.67h， 生成 N-(3-Bromo-phenyl)-3-[4-(4,6-dichloro-[1,3,5]triazin-2-ylamino)-phenyl]-3-oxo-propionamide
  参考文献：
  名称：

  Structure–activity relationships of novel antibacterial translation inhibitors: 3,5-Diamino-piperidinyl triazines

  摘要：

  Structure-activity relationships of the 3,5-diamino-piperidinyl triazine series, a novel class of bacterial translation inhibitors, are described. Optimization was focused on the triazine C-4 position in which aromatic substituents that contained electron-withdrawing groups led to potent inhibitors. The initial lack of antibacterial activity was correlated with poor cellular penetration. Whole cell antibacterial activity was achieved by linking additional aromatic moieties at the triazine C-4 position. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.07.052