8-Heteroarylthiomethyldipyridodiazepinone deriv. 6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 8-Heteroarylthiomethyldipyridodiazepinone deriv. 6
• 英文别名: 5-chloro-13-[(2,6-dimethylpyridin-4-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• 化学式: C₂₂H₂₂ClN₅OS
• 分子量: 439.969
• InChiKey: KPVDIIPFHYNTLD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  96.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-氯-2,6-二甲基吡啶 在 sodium hydrogensulfide 、 caesium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成 8-Heteroarylthiomethyldipyridodiazepinone deriv. 6
  参考文献：
  名称：

  Novel nevirapine-like inhibitors with improved activity against NNRTI-resistant HIV: 8-heteroarylthiomethyldipyridodiazepinone derivatives

  摘要：

  A series of 8-heteroarylthiomethyidipyridodiazepinone derivatives were prepared and evaluated for their antiviral profile against wild type virus and the important K103N/Y181C mutant as an indicator for broad activity. 2,6-Dimethylpyridine derivative 16 was found to have a good pharmacokinetic profile in spite of poor metabolic stability in rat liver microsomes. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.11.049

文献信息

• Novel nevirapine-like inhibitors with improved activity against NNRTI-resistant HIV: 8-heteroarylthiomethyldipyridodiazepinone derivatives
  作者：C. Yoakim、P.R. Bonneau、R. Déziel、L. Doyon、J. Duan、I. Guse、S. Landry、E. Malenfant、J. Naud、W.W. Ogilvie、J.A. O'Meara、R. Plante、B. Simoneau、B. Thavonekham、M. Bös、M.G. Cordingley

  DOI：10.1016/j.bmcl.2003.11.049

  日期：2004.2

  A series of 8-heteroarylthiomethyidipyridodiazepinone derivatives were prepared and evaluated for their antiviral profile against wild type virus and the important K103N/Y181C mutant as an indicator for broad activity. 2,6-Dimethylpyridine derivative 16 was found to have a good pharmacokinetic profile in spite of poor metabolic stability in rat liver microsomes. (C) 2003 Published by Elsevier Ltd.