6-(4-Hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid | 1418119-08-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 6-(4-Hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid
• 英文别名: 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid
• CAS: 1418119-08-0
• 化学式: C₂₀H₃₀O₆
• 分子量: 366.455
• InChiKey: WJNSNBCPXVRVTJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  26
• 可旋转键数：
  14
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  101
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  6-(4-Hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid 在 草酰氯 、 三乙胺 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 1.5h， 生成 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)-N-(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)hexanamide
  参考文献：
  名称：

  Novel Hybrid-Type Antimicrobial Agents Targeting the Switch Region of Bacterial RNA Polymerase

  摘要：

  The bacterial RNA polymerase (RNAP) is an ideal target for the development of antimicrobial agents against drug-resistant bacteria. Especially, the switch region within RNAP has been considered as an attractive binding site for drug discovery. Here, we designed and synthesized a series of novel hybrid-type inhibitors of bacterial RNAP. The antimicrobial activities were evaluated using a paper disk diffusion assay, and selected derivatives were tested to determine their MIC values. The hybrid-type antimicrobial agent 29 showed inhibitory activity against Escherichia coli RNAP. The molecular docking study suggested that the RNAP switch region would be the binding site of 29.

  DOI：

  10.1021/ml300350p
• 作为产物：
  描述：

  壬酸 在 4-二甲氨基吡啶 、 sodium chlorite 、 disodium hydrogenphosphate 、 2-甲基-2-丁烯 、 溶剂黄146 、 pyridinium chlorochromate 、 N,N'-二异丙基碳二亚胺 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 正庚烷 、 二氯甲烷 、 乙基苯 、 水 、 甲苯 、 叔丁醇 为溶剂， 反应 48.0h， 生成 6-(4-Hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid
  参考文献：
  名称：

  Novel Hybrid-Type Antimicrobial Agents Targeting the Switch Region of Bacterial RNA Polymerase

  摘要：

  The bacterial RNA polymerase (RNAP) is an ideal target for the development of antimicrobial agents against drug-resistant bacteria. Especially, the switch region within RNAP has been considered as an attractive binding site for drug discovery. Here, we designed and synthesized a series of novel hybrid-type inhibitors of bacterial RNAP. The antimicrobial activities were evaluated using a paper disk diffusion assay, and selected derivatives were tested to determine their MIC values. The hybrid-type antimicrobial agent 29 showed inhibitory activity against Escherichia coli RNAP. The molecular docking study suggested that the RNAP switch region would be the binding site of 29.

  DOI：

  10.1021/ml300350p

文献信息

• Novel Hybrid-Type Antimicrobial Agents Targeting the Switch Region of Bacterial RNA Polymerase
  作者：Fumika Yakushiji、Yuko Miyamoto、Yuki Kunoh、Reiko Okamoto、Hidemasa Nakaminami、Yuri Yamazaki、Norihisa Noguchi、Yoshio Hayashi

  DOI：10.1021/ml300350p

  日期：2013.2.14

  The bacterial RNA polymerase (RNAP) is an ideal target for the development of antimicrobial agents against drug-resistant bacteria. Especially, the switch region within RNAP has been considered as an attractive binding site for drug discovery. Here, we designed and synthesized a series of novel hybrid-type inhibitors of bacterial RNAP. The antimicrobial activities were evaluated using a paper disk diffusion assay, and selected derivatives were tested to determine their MIC values. The hybrid-type antimicrobial agent 29 showed inhibitory activity against Escherichia coli RNAP. The molecular docking study suggested that the RNAP switch region would be the binding site of 29.