CAS: 801312-28-7; 6-((3-(Dimethylcarbamoyl)Phenyl)Sulfonyl)-4-((3-Methoxyphenyl)Amino)-8-Methylquinoline-3-Carboxamide

• 英文名称6-((3-(Dimethylcarbamoyl)Phenyl)Sulfonyl)-4-((3-Methoxyphenyl)Amino)-8-Methylquinoline-3-Carboxamide
• 中文名称6-[[3-[(二甲基氨基)羰基]苯基]磺酰]-4-[(3-甲氧基苯基)氨基]-8-甲基-3-喹啉甲酰胺
• IUPAC名称GSK256066
• 其它别名Histidine-Alanine Dipeptide; 6-[3-(Dimethylcarbamoyl)Phenyl]Sulfonyl-4-(3-Methoxyanilino)-8-Methylquinoline-3-Carboxamide; C27H26N4O5S; Schembl
• CAS编号801312-28-7
• MFCD编号:MFCD18206923
• EINECS号:629-882-0
• 分子式:C27H26N4O5S分子量:518.59
• 产品CID: 1795610
• 同类组份化合物CAS801312-28-7 (free base)801315-14-0 (HCl)1415560-64-3 (TFA)
• 产品分类生物化工 → 抑制剂 → 代谢(Metabolism)

• 相似结构搜索
• InChIKey: JFHROPTYMMSOLG-UHFFFAOYSA-N
• InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
• 计算化学: 氢键受体数7.0氢键供体数2.0可旋转键数7.0

物理性质

• 沸点791.7±60.0 °C at 760 mmHg
• 闪点432.6±32.9 °C
• 密度1.3±0.1 g/cm3
• pKa:15.01±0.30(预测)
• PSA:144.29
• LogP:3.63
• 折射率1.654
• 蒸汽压0.0±2.8 mmHg at 25°C
• 溶解性Insoluble In DMSO; Insoluble In Etoh; Insoluble In H2O
• 外观形态淡黄色至黄色固体
• 储存条件储存在 -20°C,在溶液中不稳定, 即用.
• 产品应用该化合物用于治疗预防或治疗诸如炎症或过敏病等临床病症.

MSDS等安全信息

• GHS象形图
• GHS符号GHS06 & GHS08;
  注释: Skull and crossbones & Health hazard
• 危险类别急性毒性 类别2(吸入)
  特定目标器官毒性 - 单次接触 类别3
  特定目标器官毒性-重复接触 类别2
• 警示词Danger(危险)
• 危险描述H330 |吸入致命.
  H335 |可能引起呼吸道刺激.
  H373 |长期或反复接触可能损害器官.
• 防范说明P260-P314-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501

欧盟法规

上下游产品

合成工艺路线路线简述

• 807325-83-3 + 72886-42-1 = 801312-28-7
  反应条件:1.1 Reagents: Potassium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,Bis[2-(Diphenylphosphino)Phenyl] Ether Solvents: Toluene; 40 Min,170 °C2.1 Reagents: Potassium Peroxymonosulfate Sulfate (K5[hso3(O2)][so3(O2)](Hso4)2) Solvents: Dimethylformamide; 5 H,Rt3.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,45 °C3.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 44.1 Reagents: O-(7-Azabenzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Hexafluorophosphate Solvents: Dimethylformamide; 5 Min,Rt4.2 Reagents: Diisopropylethylamine; Overnight,Rt
  标题:Repurposing Human Pde4 Inhibitors For Neglected Tropical Diseases. Evaluation Of Analogs Of The Human Pde4 Inhibitor Gsk-256066 As Inhibitors Of Pdeb1 Of Trypanosoma Brucei
  作者:Ochiana,Stefan O.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2015 卷标:85(5) 页码:549-564]
  
  801315-31-1 = 801312-28-7
  反应条件:1.1 Solvents: Acetonitrile; Overnight,Reflux2.1 Reagents: Potassium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,Bis[2-(Diphenylphosphino)Phenyl] Ether Solvents: Toluene; 40 Min,170 °C3.1 Reagents: Potassium Peroxymonosulfate Sulfate (K5[hso3(O2)][so3(O2)](Hso4)2) Solvents: Dimethylformamide; 5 H,Rt4.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,45 °C4.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 45.1 Reagents: O-(7-Azabenzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Hexafluorophosphate Solvents: Dimethylformamide; 5 Min,Rt5.2 Reagents: Diisopropylethylamine; Overnight,Rt
  标题:Repurposing Human Pde4 Inhibitors For Neglected Tropical Diseases. Evaluation Of Analogs Of The Human Pde4 Inhibitor Gsk-256066 As Inhibitors Of Pdeb1 Of Trypanosoma Brucei
  作者:Ochiana,Stefan O.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2015 卷标:85(5) 页码:549-564]
  
  1708985-29-8 = 801312-28-7
  反应条件:1.1 Reagents: Ammonium Hydroxide; Rt; Overnight,Rt2.1 Solvents: Acetonitrile; Overnight,Reflux3.1 Reagents: Potassium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,Bis[2-(Diphenylphosphino)Phenyl] Ether Solvents: Toluene; 40 Min,170 °C4.1 Reagents: Potassium Peroxymonosulfate Sulfate (K5[hso3(O2)][so3(O2)](Hso4)2) Solvents: Dimethylformamide; 5 H,Rt5.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,45 °C5.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 46.1 Reagents: O-(7-Azabenzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Hexafluorophosphate Solvents: Dimethylformamide; 5 Min,Rt6.2 Reagents: Diisopropylethylamine; Overnight,Rt
  标题:Repurposing Human Pde4 Inhibitors For Neglected Tropical Diseases. Evaluation Of Analogs Of The Human Pde4 Inhibitor Gsk-256066 As Inhibitors Of Pdeb1 Of Trypanosoma Brucei
  作者:Ochiana,Stefan O.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2015 卷标:85(5) 页码:549-564]
  
  951006-39-6 = 801312-28-7
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; 1 H,Reflux1.2 Reagents: Hydrochloric Acid Solvents: Water; Overnight,Rt2.1 Reagents: Thionyl Chloride Catalysts: Dimethylformamide; 2 H,80 °C3.1 Reagents: Ammonium Hydroxide; Rt; Overnight,Rt4.1 Solvents: Acetonitrile; Overnight,Reflux5.1 Reagents: Potassium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,Bis[2-(Diphenylphosphino)Phenyl] Ether Solvents: Toluene; 40 Min,170 °C6.1 Reagents: Potassium Peroxymonosulfate Sulfate (K5[hso3(O2)][so3(O2)](Hso4)2) Solvents: Dimethylformamide; 5 H,Rt7.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,45 °C7.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 48.1 Reagents: O-(7-Azabenzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Hexafluorophosphate Solvents: Dimethylformamide; 5 Min,Rt8.2 Reagents: Diisopropylethylamine; Overnight,Rt
  标题:Repurposing Human Pde4 Inhibitors For Neglected Tropical Diseases. Evaluation Of Analogs Of The Human Pde4 Inhibitor Gsk-256066 As Inhibitors Of Pdeb1 Of Trypanosoma Brucei
  作者:Ochiana,Stefan O.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2015 卷标:85(5) 页码:549-564]
  
  801311-41-1 = 801312-28-7
  反应条件:1.1 Reagents: O-(7-Azabenzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Hexafluorophosphate Solvents: Dimethylformamide; 5 Min,Rt1.2 Reagents: Diisopropylethylamine; Overnight,Rt
  标题:Repurposing Human Pde4 Inhibitors For Neglected Tropical Diseases. Evaluation Of Analogs Of The Human Pde4 Inhibitor Gsk-256066 As Inhibitors Of Pdeb1 Of Trypanosoma Brucei
  作者:Ochiana,Stefan O.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2015 卷标:85(5) 页码:549-564]
  
  801311-24-0 = 801312-28-7
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,45 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 42.1 Reagents: O-(7-Azabenzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Hexafluorophosphate Solvents: Dimethylformamide; 5 Min,Rt2.2 Reagents: Diisopropylethylamine; Overnight,Rt
  标题:Repurposing Human Pde4 Inhibitors For Neglected Tropical Diseases. Evaluation Of Analogs Of The Human Pde4 Inhibitor Gsk-256066 As Inhibitors Of Pdeb1 Of Trypanosoma Brucei
  作者:Ochiana,Stefan O.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2015 卷标:85(5) 页码:549-564]
  
  801316-10-9 = 801312-28-7
  反应条件:1.1 Reagents: Potassium Peroxymonosulfate Sulfate (K5[hso3(O2)][so3(O2)](Hso4)2) Solvents: Dimethylformamide; 5 H,Rt2.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,45 °C2.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 43.1 Reagents: O-(7-Azabenzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Hexafluorophosphate Solvents: Dimethylformamide; 5 Min,Rt3.2 Reagents: Diisopropylethylamine; Overnight,Rt
  标题:Repurposing Human Pde4 Inhibitors For Neglected Tropical Diseases. Evaluation Of Analogs Of The Human Pde4 Inhibitor Gsk-256066 As Inhibitors Of Pdeb1 Of Trypanosoma Brucei
  作者:Ochiana,Stefan O.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2015 卷标:85(5) 页码:549-564]
  
  773865-48-8 = 801312-28-7
  反应条件:1.1 Reagents: Thionyl Chloride Catalysts: Dimethylformamide; 2 H,80 °C2.1 Reagents: Ammonium Hydroxide; Rt; Overnight,Rt3.1 Solvents: Acetonitrile; Overnight,Reflux4.1 Reagents: Potassium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,Bis[2-(Diphenylphosphino)Phenyl] Ether Solvents: Toluene; 40 Min,170 °C5.1 Reagents: Potassium Peroxymonosulfate Sulfate (K5[hso3(O2)][so3(O2)](Hso4)2) Solvents: Dimethylformamide; 5 H,Rt6.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,45 °C6.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 47.1 Reagents: O-(7-Azabenzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Hexafluorophosphate Solvents: Dimethylformamide; 5 Min,Rt7.2 Reagents: Diisopropylethylamine; Overnight,Rt
  标题:Repurposing Human Pde4 Inhibitors For Neglected Tropical Diseases. Evaluation Of Analogs Of The Human Pde4 Inhibitor Gsk-256066 As Inhibitors Of Pdeb1 Of Trypanosoma Brucei
  作者:Ochiana,Stefan O.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2015 卷标:85(5) 页码:549-564]
  
  951006-38-5 = 801312-28-7
  反应条件:1.1 Reagents: Diphenyl Ether; 45 Min,250 °C2.1 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; 1 H,Reflux2.2 Reagents: Hydrochloric Acid Solvents: Water; Overnight,Rt3.1 Reagents: Thionyl Chloride Catalysts: Dimethylformamide; 2 H,80 °C4.1 Reagents: Ammonium Hydroxide; Rt; Overnight,Rt5.1 Solvents: Acetonitrile; Overnight,Reflux6.1 Reagents: Potassium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,Bis[2-(Diphenylphosphino)Phenyl] Ether Solvents: Toluene; 40 Min,170 °C7.1 Reagents: Potassium Peroxymonosulfate Sulfate (K5[hso3(O2)][so3(O2)](Hso4)2) Solvents: Dimethylformamide; 5 H,Rt8.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,45 °C8.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 49.1 Reagents: O-(7-Azabenzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Hexafluorophosphate Solvents: Dimethylformamide; 5 Min,Rt9.2 Reagents: Diisopropylethylamine; Overnight,Rt
  标题:Repurposing Human Pde4 Inhibitors For Neglected Tropical Diseases. Evaluation Of Analogs Of The Human Pde4 Inhibitor Gsk-256066 As Inhibitors Of Pdeb1 Of Trypanosoma Brucei
  作者:Ochiana,Stefan O.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2015 卷标:85(5) 页码:549-564]
  
  87-13-8 + 13194-68-8 = 801312-28-7
  反应条件:1.1 1 H,100 °C2.1 Reagents: Diphenyl Ether; 45 Min,250 °C3.1 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; 1 H,Reflux3.2 Reagents: Hydrochloric Acid Solvents: Water; Overnight,Rt4.1 Reagents: Thionyl Chloride Catalysts: Dimethylformamide; 2 H,80 °C5.1 Reagents: Ammonium Hydroxide; Rt; Overnight,Rt6.1 Solvents: Acetonitrile; Overnight,Reflux7.1 Reagents: Potassium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,Bis[2-(Diphenylphosphino)Phenyl] Ether Solvents: Toluene; 40 Min,170 °C8.1 Reagents: Potassium Peroxymonosulfate Sulfate (K5[hso3(O2)][so3(O2)](Hso4)2) Solvents: Dimethylformamide; 5 H,Rt9.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,45 °C9.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 410.1 Reagents: O-(7-Azabenzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Hexafluorophosphate Solvents: Dimethylformamide; 5 Min,Rt10.2 Reagents: Diisopropylethylamine; Overnight,Rt
  标题:Repurposing Human Pde4 Inhibitors For Neglected Tropical Diseases. Evaluation Of Analogs Of The Human Pde4 Inhibitor Gsk-256066 As Inhibitors Of Pdeb1 Of Trypanosoma Brucei
  作者:Ochiana,Stefan O.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2015 卷标:85(5) 页码:549-564

海关参考信息

• 2905110000-甲醇
  2912110000-甲醛
  2912210000-苯甲醛
  2924191000-二甲基甲酰胺
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• 详情请参考：📖 海关编码查询和海关进出口税则

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管