CAS: 881375-00-4; 2-(4-Ethylpiperazin-1-yl)-N-(4-(2-Morpholino-4-Oxo-4H-Chromen-8-yl)Dibenzo[b,D]Thiophen-1-yl)Acetamide

• 英文名称2-(4-Ethylpiperazin-1-yl)-N-(4-(2-Morpholino-4-Oxo-4H-Chromen-8-yl)Dibenzo[b,D]Thiophen-1-yl)Acetamide
• 中文名称2-(4-乙基哌嗪-1-基)-N-(4-(2-吗啉代-4-氧代-4H-色烯-8-基)二苯并[B,D]噻吩-1-基)乙酰胺
• IUPAC名称2-(4-ethylpiperazin-1-yl)-N-(4-(2-morpholino-4-oxo-4H-chromen-8-yl)dibenzo[b,d]thiophen-1-yl)acetamide
• 其它别名1-Piperazineacetamide, 4-Ethyl-N-(4-(2-(4-Morpholinyl)-4-Oxo-4H-1-Benzopyran-8-yl)-1-Dibenzothienyl); 2-(4-Ethylpiperazin-1-yl)-N-(4-(2-Morpholin-4-Yl-4-Oxochromen-8-yl)Dibenzothiophen-1-yl)Acetami
• CAS编号881375-00-4
• MFCD编号:MFCD17214218
• EINECS号:110-016-0
• FDA UNII编号:LM6DZS6PYA
• 分子式:C33H34N4O4S
• 分子量:582.73
• 产品CID: 1890488
• 产品分类生物化工 → 抑制剂 → DNA损伤 → DNA依赖性蛋白激酶抑制剂

• 相似结构搜索
• InChIKey: AATCBLYHOUOCTO-UHFFFAOYSA-N
• InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)3…
• 计算化学: 氢键受体数8.0氢键供体数1.0可旋转键数6.0

物理性质

• 沸点819.9±65.0 °C(预测)
• 密度1.337±0.06 g/cm3(预测)
• pKa:14.10±0.43(预测)
• PSA:106.5
• LogP:5.2543
• 溶解性Limited Solubility, Soluble In Hcl
• 外观形态类白色至棕色粉末
• 储存条件储存在 -20°C
• 产品应用该化合物是DNA-PK和PI3KΑ/Β/的双重抑制剂,DNA-PK和 PI3-K的IC50值分别为8.6 NM NM,而PI-3K-PKO和PII-0.1 NM,分别为4 NM/0.5 NM 0.1 NM;它显示对PIK-(IC50 = 0.59 微米)的抑制力较弱;它显示出在没有普遍细胞毒性的情况下,人类肿瘤细胞各行的生长-异性效应.在细胞分析中,KU-0060648显示MCF7细胞中的DNA-PC和PIC3K的抑制性强于SW620细胞,在用1 MM KU-0060688进行5天的治疗后,MCHF7 细胞扩散的95%以上受到抑制,而在SW6220细胞中只有55%受到抑制.在血源活性测定中, KU-06066064648增加了DNA-K-PROFIC细胞中的E-P细胞和多氧基的细胞的细胞毒性.

MSDS等安全信息

• GHS象形图
• GHS符号GHS06;
  注释: Skull and crossbones
• 危险类别急性毒性 类别3(经口)
• 警示词Danger(危险)
• 危险描述H301 |吞咽会中毒.
• 防范说明P301+P310

欧盟法规

上下游产品

合成工艺路线路线简述

• 881375-80-0 = 881375-00-4
  反应条件:1.1 Reagents: Zinc Solvents: Acetic Acid; Overnight,25 °C2.1 Reagents: Triethylamine Solvents: Dimethylacetamide; 18 H,25 °C2.2 18 H,25 °C
  标题:1-Substituted (Dibenzo[b,D]Thiophen-4-Yl)-2-Morpholino-4H-Chromen-4-Ones Endowed With Dual Dna-Pk/pi3-K Inhibitory Activity
  作者:Cano,Celine; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2013 卷标:56(16) 页码:6386-6401]
  
  24444-76-6 = 881375-00-4
  反应条件:1.1 Reagents: Pyridinium Chloride; 150 °C2.1 Reagents: Triethylamine Solvents: Dichloromethane; 0 °C3.1 Reagents: Potassium Acetate Catalysts: 1,1-Bis(Diphenylphosphino)Ferrocene,[1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: 1,4-Dioxane; 95 °C4.1 Reagents: Cesium Carbonate Catalysts: [1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: Tetrahydrofuran; 18 H,80 °C5.1 Reagents: Zinc Solvents: Acetic Acid; Overnight,25 °C6.1 Reagents: Triethylamine Solvents: Dimethylacetamide; 18 H,25 °C6.2 18 H,25 °C
  标题:1-Substituted (Dibenzo[b,D]Thiophen-4-Yl)-2-Morpholino-4H-Chromen-4-Ones Endowed With Dual Dna-Pk/pi3-K Inhibitory Activity
  作者:Cano,Celine; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2013 卷标:56(16) 页码:6386-6401]
  
  24444-75-5 = 881375-00-4
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Acetone; Reflux2.1 Reagents: Acetic Acid,Nitric Acid; 25 °C3.1 Reagents: Pyridinium Chloride; 150 °C4.1 Reagents: Triethylamine Solvents: Dichloromethane; 0 °C5.1 Reagents: Potassium Acetate Catalysts: 1,1-Bis(Diphenylphosphino)Ferrocene,[1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: 1,4-Dioxane; 95 °C6.1 Reagents: Cesium Carbonate Catalysts: [1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: Tetrahydrofuran; 18 H,80 °C7.1 Reagents: Zinc Solvents: Acetic Acid; Overnight,25 °C8.1 Reagents: Triethylamine Solvents: Dimethylacetamide; 18 H,25 °C8.2 18 H,25 °C
  标题:1-Substituted (Dibenzo[b,D]Thiophen-4-Yl)-2-Morpholino-4H-Chromen-4-Ones Endowed With Dual Dna-Pk/pi3-K Inhibitory Activity
  作者:Cano,Celine; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2013 卷标:56(16) 页码:6386-6401]
  
  79-04-9 + 5308-25-8 + 881375-81-1 = 881375-00-4
  反应条件:1.1 Reagents: Triethylamine Solvents: Dimethylacetamide; 18 H,25 °C1.2 18 H,25 °C
  标题:1-Substituted (Dibenzo[b,D]Thiophen-4-Yl)-2-Morpholino-4H-Chromen-4-Ones Endowed With Dual Dna-Pk/pi3-K Inhibitory Activity
  作者:Cano,Celine; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2013 卷标:56(16) 页码:6386-6401]
  
  881375-79-7 + 351002-11-4 = 881375-00-4
  反应条件:1.1 Reagents: Cesium Carbonate Catalysts: [1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: Tetrahydrofuran; 18 H,80 °C2.1 Reagents: Zinc Solvents: Acetic Acid; Overnight,25 °C3.1 Reagents: Triethylamine Solvents: Dimethylacetamide; 18 H,25 °C3.2 18 H,25 °C
  标题:1-Substituted (Dibenzo[b,D]Thiophen-4-Yl)-2-Morpholino-4H-Chromen-4-Ones Endowed With Dual Dna-Pk/pi3-K Inhibitory Activity
  作者:Cano,Celine; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2013 卷标:56(16) 页码:6386-6401]
  
  73183-34-3 + 881375-78-6 = 881375-00-4
  反应条件:1.1 Reagents: Potassium Acetate Catalysts: 1,1-Bis(Diphenylphosphino)Ferrocene,[1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: 1,4-Dioxane; 95 °C2.1 Reagents: Cesium Carbonate Catalysts: [1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: Tetrahydrofuran; 18 H,80 °C3.1 Reagents: Zinc Solvents: Acetic Acid; Overnight,25 °C4.1 Reagents: Triethylamine Solvents: Dimethylacetamide; 18 H,25 °C4.2 18 H,25 °C
  标题:1-Substituted (Dibenzo[b,D]Thiophen-4-Yl)-2-Morpholino-4H-Chromen-4-Ones Endowed With Dual Dna-Pk/pi3-K Inhibitory Activity
  作者:Cano,Celine; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2013 卷标:56(16) 页码:6386-6401]
  
  881375-77-5 + 358-23-6 = 881375-00-4
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane; 0 °C2.1 Reagents: Potassium Acetate Catalysts: 1,1-Bis(Diphenylphosphino)Ferrocene,[1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: 1,4-Dioxane; 95 °C3.1 Reagents: Cesium Carbonate Catalysts: [1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: Tetrahydrofuran; 18 H,80 °C4.1 Reagents: Zinc Solvents: Acetic Acid; Overnight,25 °C5.1 Reagents: Triethylamine Solvents: Dimethylacetamide; 18 H,25 °C5.2 18 H,25 °C
  标题:1-Substituted (Dibenzo[b,D]Thiophen-4-Yl)-2-Morpholino-4H-Chromen-4-Ones Endowed With Dual Dna-Pk/pi3-K Inhibitory Activity
  作者:Cano,Celine; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2013 卷标:56(16) 页码:6386-6401]
  
  24444-74-4 = 881375-00-4
  反应条件:1.1 Reagents: Acetic Acid,Nitric Acid; 25 °C2.1 Reagents: Pyridinium Chloride; 150 °C3.1 Reagents: Triethylamine Solvents: Dichloromethane; 0 °C4.1 Reagents: Potassium Acetate Catalysts: 1,1-Bis(Diphenylphosphino)Ferrocene,[1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: 1,4-Dioxane; 95 °C5.1 Reagents: Cesium Carbonate Catalysts: [1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: Tetrahydrofuran; 18 H,80 °C6.1 Reagents: Zinc Solvents: Acetic Acid; Overnight,25 °C7.1 Reagents: Triethylamine Solvents: Dimethylacetamide; 18 H,25 °C7.2 18 H,25 °C
  标题:1-Substituted (Dibenzo[b,D]Thiophen-4-Yl)-2-Morpholino-4H-Chromen-4-Ones Endowed With Dual Dna-Pk/pi3-K Inhibitory Activity
  作者:Cano,Celine; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2013 卷标:56(16) 页码:6386-6401]
  
  132-65-0 = 881375-00-4
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran; Reflux1.2 Reagents: Methylmagnesium Bromide,Oxygen; 25 °C2.1 Reagents: Potassium Carbonate Solvents: Acetone; Reflux3.1 Reagents: Acetic Acid,Nitric Acid; 25 °C4.1 Reagents: Pyridinium Chloride; 150 °C5.1 Reagents: Triethylamine Solvents: Dichloromethane; 0 °C6.1 Reagents: Potassium Acetate Catalysts: 1,1-Bis(Diphenylphosphino)Ferrocene,[1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: 1,4-Dioxane; 95 °C7.1 Reagents: Cesium Carbonate Catalysts: [1,1′-Bis(Diphenylphosphino)Ferrocene]Dichloropalladium Solvents: Tetrahydrofuran; 18 H,80 °C8.1 Reagents: Zinc Solvents: Acetic Acid; Overnight,25 °C9.1 Reagents: Triethylamine Solvents: Dimethylacetamide; 18 H,25 °C9.2 18 H,25 °C
  标题:1-Substituted (Dibenzo[b,D]Thiophen-4-Yl)-2-Morpholino-4H-Chromen-4-Ones Endowed With Dual Dna-Pk/pi3-K Inhibitory Activity
  作者:Cano,Celine; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2013 卷标:56(16) 页码:6386-6401

海关参考信息

• 2909110000-乙醚
  2912110000-甲醛
  2912120000-乙醛
  2921211000-乙二胺
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 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