(+/-)-6-ethyl-6-[4-[(2-chloro-4-fluorophenylthio)methyl]-phenyl]-6,7-dihydrobenzo[b]pyrrolo[1,2-d][1,4]oxazepin-7-one | 1268473-22-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: (+/-)-6-ethyl-6-[4-[(2-chloro-4-fluorophenylthio)methyl]-phenyl]-6,7-dihydrobenzo[b]pyrrolo[1,2-d][1,4]oxazepin-7-one
• 英文别名: 6-[4-[(2-Chloro-4-fluoro-phenyl)sulfanylmethyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one；6-[4-[(2-chloro-4-fluorophenyl)sulfanylmethyl]phenyl]-6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
• CAS: 1268473-22-8
• 化学式: C₂₇H₂₁ClFNO₂S
• 分子量: 477.987
• InChiKey: WORXHPZHYHJBAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  56.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (+/-)-6-ethyl-6-[4-[(2-chloro-4-fluorophenylthio)methyl]-phenyl]-6,7-dihydrobenzo[b]pyrrolo[1,2-d][1,4]oxazepin-7-one 生成 、
  参考文献：
  名称：

  Enantioselective binding of second generation pyrrolobenzoxazepinones to the catalytic ternary complex of HIV-1 RT wild-type and L100I and K103N drug resistant mutants

  摘要：

  We investigated some pyrrolobenzoxazepinone (PBOs, 3e-i) analogues of early described effective non-nucleoside inhibitors of HIV-1 reverse transcriptase (RT). Enzymological studies of 3e-i enantiomers, with wild type (wt) RT and some drug-resistant mutants, revealed a stereoselective mode of action and selectivity for RT ternary complex. Unexpectedly (+)-3g was found more potent towards the L100I mutant than towards the wt RT, whereas (+)-3h inhibited the K103N mutant and RT wt with comparable potency. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.020