3-((2-(3-bromophenyl)pyrrolidin-1-yl)methyl)-5-chlorobenzo[d]oxazol-2(3H)-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 3-((2-(3-bromophenyl)pyrrolidin-1-yl)methyl)-5-chlorobenzo[d]oxazol-2(3H)-one
• 英文别名: 3-[[2-(3-Bromophenyl)pyrrolidin-1-yl]methyl]-5-chloro-1,3-benzoxazol-2-one；3-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-chloro-1,3-benzoxazol-2-one
• 化学式: C₁₈H₁₆BrClN₂O₂
• 分子量: 407.694
• InChiKey: YSFJFEBGDGOAEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  32.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 2-(3-溴苯基)-吡咯烷 、 氯唑沙宗 以 甲醇 为溶剂， 反应 1.0h， 生成 3-((2-(3-bromophenyl)pyrrolidin-1-yl)methyl)-5-chlorobenzo[d]oxazol-2(3H)-one
  参考文献：
  名称：

  Discovery of novel bacterial elongation condensing enzyme inhibitors by virtual screening

  摘要：

  The elongation condensing enzymes in the bacterial fatty acid biosynthesis pathway represent desirable targets for the design of novel, broad-spectrum antimicrobial agents. A series of substituted benzoxazolinones was identified in this study as a novel class of elongation condensing enzyme (FabB and FabF) inhibitors using a two-step virtual screening approach. Structure activity relationships were developed around the benzoxazolinone scaffold showing that N-substituted benzoxazolinones were most active. The benzoxazolinone scaffold has high chemical tractability making this chemotype suitable for further development of bacterial fatty acid synthesis inhibitors. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.03.033

文献信息

• Discovery of novel bacterial elongation condensing enzyme inhibitors by virtual screening
  作者：Zhong Zheng、Joshua B. Parsons、Rajendra Tangallapally、Weixing Zhang、Charles O. Rock、Richard E. Lee

  DOI：10.1016/j.bmcl.2014.03.033

  日期：2014.6

  The elongation condensing enzymes in the bacterial fatty acid biosynthesis pathway represent desirable targets for the design of novel, broad-spectrum antimicrobial agents. A series of substituted benzoxazolinones was identified in this study as a novel class of elongation condensing enzyme (FabB and FabF) inhibitors using a two-step virtual screening approach. Structure activity relationships were developed around the benzoxazolinone scaffold showing that N-substituted benzoxazolinones were most active. The benzoxazolinone scaffold has high chemical tractability making this chemotype suitable for further development of bacterial fatty acid synthesis inhibitors. (C) 2014 Elsevier Ltd. All rights reserved.