((1,3-benzothiazol-2-ylmethyl){[2-(3-(2H-pyrazol-3-yl)phenyl)-5-methyl-1,3-oxazol-4-yl]carbonyl}amino)acetic acid | 1140626-65-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ((1,3-benzothiazol-2-ylmethyl){[2-(3-(2H-pyrazol-3-yl)phenyl)-5-methyl-1,3-oxazol-4-yl]carbonyl}amino)acetic acid
• 英文别名: 2-[1,3-benzothiazol-2-ylmethyl-[5-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]-1,3-oxazole-4-carbonyl]amino]acetic acid
• CAS: 1140626-65-8
• 化学式: C₂₄H₁₉N₅O₄S
• 分子量: 473.512
• InChiKey: XIGNQMWSXLUZIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  34
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  153
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  ethyl ((1,3-benzothiazol-2-ylmethyl){[2-(3-(2H-pyrazol-3-yl)phenyl)-5-methyl-1,3-oxazol-4-yl]carbonyl}amino)acetate 在 lithium hydroxide 、 水 、 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 以26.7 mg的产率得到((1,3-benzothiazol-2-ylmethyl){[2-(3-(2H-pyrazol-3-yl)phenyl)-5-methyl-1,3-oxazol-4-yl]carbonyl}amino)acetic acid
  参考文献：
  名称：

  Towards Gram-negative antivirulence drugs: New inhibitors of HldE kinase

  摘要：

  Gram-negative bacteria lacking heptoses in their lipopolysaccharide (LPS) display attenuated virulence and increased sensitivity to human serum and to some antibiotics. Thus inhibition of bacterial heptose synthesis represents an attractive target for the development of new antibacterial agents. HldE is a bifunctional enzyme involved in the synthesis of bacterial heptoses. Development of a biochemical assay suitable for high-throughput screening allowed the discovery of inhibitors 1 and 2 of HldE kinase. Study of the structure-activity relationship of this series of inhibitors led to highly potent compounds. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.12.021