Pyridazinone, 2-31 | 1198360-32-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: Pyridazinone, 2-31
• 英文别名: 5-chloro-4-ethoxy-2-(3-fluorophenyl)pyridazin-3-one
• CAS: 1198360-32-5
• 化学式: C₁₂H₁₀ClFN₂O₂
• 分子量: 268.675
• InChiKey: NHCVOXJQJDNOAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  41.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Pyridazinone, 2-31 在 sodium hydrogen sulfide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 Pyridazinone, 2-13
  参考文献：
  名称：

  Discovery and structure–activity relationship analysis of Staphylococcus aureus sortase A inhibitors

  摘要：

  Methicillin resistant Staphylococcus aureus (MRSA) is a major health problem that has created a pressing need for new antibiotics. Compounds that inhibit the S. aureus SrtA sortase may function as potent anti-infective agents as this enzyme attaches virulence factors to the cell wall. Using high-throughput screening, we have identified several compounds that inhibit the enzymatic activity of the SrtA. A structure-activity relationship (SAR) analysis led to the identification of several pyridazinone and pyrazolethione analogs that inhibit SrtA with IC50 values in the sub-micromolar range. Many of these molecules also inhibit the sortase enzyme from Bacillus anthracis suggesting that they may be generalized sortase inhibitors. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.08.067
• 作为产物：
  描述：

  4,5-Dichloro-2-(3-fluorophenyl)-(3H)-pyridazinone 、 sodium ethanolate 以 1,4-二氧六环 、 乙醇 为溶剂， 生成 Pyridazinone, 2-31
  参考文献：
  名称：

  Discovery and structure–activity relationship analysis of Staphylococcus aureus sortase A inhibitors

  摘要：

  Methicillin resistant Staphylococcus aureus (MRSA) is a major health problem that has created a pressing need for new antibiotics. Compounds that inhibit the S. aureus SrtA sortase may function as potent anti-infective agents as this enzyme attaches virulence factors to the cell wall. Using high-throughput screening, we have identified several compounds that inhibit the enzymatic activity of the SrtA. A structure-activity relationship (SAR) analysis led to the identification of several pyridazinone and pyrazolethione analogs that inhibit SrtA with IC50 values in the sub-micromolar range. Many of these molecules also inhibit the sortase enzyme from Bacillus anthracis suggesting that they may be generalized sortase inhibitors. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.08.067

文献信息

• Discovery and structure–activity relationship analysis of Staphylococcus aureus sortase A inhibitors
  作者：Nuttee Suree、Sung Wook Yi、William Thieu、Melanie Marohn、Robert Damoiseaux、Albert Chan、Michael E. Jung、Robert T. Clubb

  DOI：10.1016/j.bmc.2009.08.067

  日期：2009.10

  Methicillin resistant Staphylococcus aureus (MRSA) is a major health problem that has created a pressing need for new antibiotics. Compounds that inhibit the S. aureus SrtA sortase may function as potent anti-infective agents as this enzyme attaches virulence factors to the cell wall. Using high-throughput screening, we have identified several compounds that inhibit the enzymatic activity of the SrtA. A structure-activity relationship (SAR) analysis led to the identification of several pyridazinone and pyrazolethione analogs that inhibit SrtA with IC50 values in the sub-micromolar range. Many of these molecules also inhibit the sortase enzyme from Bacillus anthracis suggesting that they may be generalized sortase inhibitors. (C) 2009 Elsevier Ltd. All rights reserved.