4-[2-(5-Ethyl-7,10-dimethyl-11-oxo-10,11-dihydro-5H-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-2-yl)-ethoxy]-3-methyl-benzoic acid

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-[2-(5-Ethyl-7,10-dimethyl-11-oxo-10,11-dihydro-5H-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-2-yl)-ethoxy]-3-methyl-benzoic acid
• 英文别名: 4-[2-(2-Ethyl-5,9-dimethyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzoic acid
• 化学式: C₂₅H₂₆N₄O₄
• 分子量: 446.506
• InChiKey: VVGYTKPWIXNEOX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  95.9
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  5,11-dihydro-2,5-dimethyl-11-ethyl-8-(2-propenyl)-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one 在 lithium hydroxide 、 偶氮二甲酸二异丙酯 、 氧气 、 臭氧 、 三苯基膦 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 生成 4-[2-(5-Ethyl-7,10-dimethyl-11-oxo-10,11-dihydro-5H-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-2-yl)-ethoxy]-3-methyl-benzoic acid
  参考文献：
  名称：

  Novel 8-Substituted Dipyridodiazepinone Inhibitors with a Broad-Spectrum of Activity against HIV-1 Strains Resistant to Non-nucleoside Reverse Transcriptase Inhibitors

  摘要：

  A series of novel 8-substituted dipyridodiazepinone-based inhibitors were investigated for their antiviral activity against wild type human immunodeficiency virus (HIV-1) and the clinically prevalent K103N/Y181C mutant virus. Our efforts have resulted in a series of benzoic acid analogues that are potent inhibitors of HIV-1 replication against a panel of HIV-1 strains resistant to non-nucleoside reverse transcriptase inhibitors (NNRTIS). Furthermore, the combination of good antiviral potency, a broad spectrum of activity, and an excellent pharmacokinetic profile provides strong justification for the further development of compound 7 as a potential treatment for wild type and NNRTI-resistant HIV-1 infection.

  DOI：

  10.1021/jm050255t

文献信息

• Novel 8-Substituted Dipyridodiazepinone Inhibitors with a Broad-Spectrum of Activity against HIV-1 Strains Resistant to Non-nucleoside Reverse Transcriptase Inhibitors
  作者：Jeff A. O'Meara、Christiane Yoakim、Pierre R. Bonneau、Michael Bös、Michael G. Cordingley、Robert Déziel、Louise Doyon、Jianmin Duan、Michel Garneau、Ingrid Guse、Serge Landry、Eric Malenfant、Julie Naud、William W. Ogilvie、Bounkham Thavonekham、Bruno Simoneau

  DOI：10.1021/jm050255t

  日期：2005.8.1

  A series of novel 8-substituted dipyridodiazepinone-based inhibitors were investigated for their antiviral activity against wild type human immunodeficiency virus (HIV-1) and the clinically prevalent K103N/Y181C mutant virus. Our efforts have resulted in a series of benzoic acid analogues that are potent inhibitors of HIV-1 replication against a panel of HIV-1 strains resistant to non-nucleoside reverse transcriptase inhibitors (NNRTIS). Furthermore, the combination of good antiviral potency, a broad spectrum of activity, and an excellent pharmacokinetic profile provides strong justification for the further development of compound 7 as a potential treatment for wild type and NNRTI-resistant HIV-1 infection.