2-[3-(3-Fluorophenyl)-2-oxopropyl]benzoic acid | 1217129-46-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 2-[3-(3-Fluorophenyl)-2-oxopropyl]benzoic acid
• 英文别名: 2-[3-(3-fluorophenyl)-2-oxopropyl]benzoic acid
• CAS: 1217129-46-8
• 化学式: C₁₆H₁₃FO₃
• 分子量: 272.276
• InChiKey: JOPCMKRQKONKQB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-[3-(3-Fluorophenyl)-2-oxopropyl]benzoic acid 在 sodium tetrahydroborate 、 sodium hydroxide 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  Identification of Novel Urease Inhibitors by High-Throughput Virtual and in Vitro Screening

  摘要：

  Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.

  DOI：

  10.1021/ml100068u
• 作为产物：
  描述：

  3-[(3-Fluorophenyl)methyl]isochromen-1-one 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 5.0h， 生成 2-[3-(3-Fluorophenyl)-2-oxopropyl]benzoic acid
  参考文献：
  名称：

  Identification of Novel Urease Inhibitors by High-Throughput Virtual and in Vitro Screening

  摘要：

  Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.

  DOI：

  10.1021/ml100068u

文献信息

• Identification of Novel Urease Inhibitors by High-Throughput Virtual and in Vitro Screening
  作者：Obaid-ur-Rahman Abid、Tariq Mahmood Babar、Farukh Iftakhar Ali、Shahzad Ahmed、Abdul Wadood、Nasim Hasan Rama、Reaz Uddin、Zaheer-ul-Haq、Ajmal Khan、M. Iqbal Choudhary

  DOI：10.1021/ml100068u

  日期：2010.7.8

  Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.