ZINC01565330 | 1117887-03-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ZINC01565330
• 英文别名: (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
• CAS: 1117887-03-2
• 化学式: C₂₁H₂₂N₆O₅
• 分子量: 438.443
• InChiKey: SSPKJOYJIAOUSU-MRXNPFEDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  32
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  194
• 氢给体数：
  6
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate 在 sodium hydroxide 、 水 作用下， 以 1,4-二氧六环 为溶剂， 生成 ZINC01565330
  参考文献：
  名称：

  Synthesis and biological evaluation of new glutamic acid-based inhibitors of MurD ligase

  摘要：

  Mur ligases catalyze the biosynthesis of the UDP-MurNAc-pentapeptide precursor of peptidoglycan, an essential polymer of bacterial cell-wall. They constitute attractive targets for the development of novel antibacterial agents. Here we report on the synthesis of a series of 2,4-diaminoquinazolines, quinazoline-2,4(1H,3H)-diones, 5-benzylidenerhodanines and 5-benzylidenethiazolidine-2,4-diones and their inhibitory activities against MurD from Escherichia coli. Compounds (R)-27 and (S)-27 showed inhibitory activity against MurD with IC50 values of 174 and 206 mu M, respectively, which makes them promising starting points for optimization. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.129

文献信息

• Synthesis and biological evaluation of new glutamic acid-based inhibitors of MurD ligase
  作者：Tihomir Tomašić、Nace Zidar、Veronika Rupnik、Andreja Kovač、Didier Blanot、Stanislav Gobec、Danijel Kikelj、Lucija Peterlin Mašič

  DOI：10.1016/j.bmcl.2008.10.129

  日期：2009.1

  Mur ligases catalyze the biosynthesis of the UDP-MurNAc-pentapeptide precursor of peptidoglycan, an essential polymer of bacterial cell-wall. They constitute attractive targets for the development of novel antibacterial agents. Here we report on the synthesis of a series of 2,4-diaminoquinazolines, quinazoline-2,4(1H,3H)-diones, 5-benzylidenerhodanines and 5-benzylidenethiazolidine-2,4-diones and their inhibitory activities against MurD from Escherichia coli. Compounds (R)-27 and (S)-27 showed inhibitory activity against MurD with IC50 values of 174 and 206 mu M, respectively, which makes them promising starting points for optimization. (C) 2008 Elsevier Ltd. All rights reserved.