CAS: 960374-59-8; (S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-Methyloxiran-2-yl)-1-Oxo-3-Phenylpropan-2-yl)-2-((S)-2-(2-Morpholinoacetamido)Propanamido)Propanamide

• 英文名称(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-Methyloxiran-2-yl)-1-Oxo-3-Phenylpropan-2-yl)-2-((S)-2-(2-Morpholinoacetamido)Propanamido)Propanamide
• 中文名称ONX-0914(PR-957)抑制剂
• IUPAC名称(S)-3-(4-methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide
• CAS编号960374-59-8
• MFCD编号:MFCD26794217
• FDA UNII编号:UID7D8IN4Q
• 分子式:C31H40N4O7
• 分子量:580.68
• 产品CID: 2015960
• 产品分类生物化工 → 抑制剂 → 蛋白酶体(Proteases)

• 相似结构搜索
• InChIKey: WQAVPPWWLLVGFK-ZCKRSBOQSA-N
• InChI=1S/C31H40N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5…
• 计算化学: 氢键受体数8.0氢键供体数3.0可旋转键数14.0

物理性质

• 熔点>70°C (分解)
• 密度1.231±0.06 g/cm3 (20 ºC 760 Torr),
• PSA:149.07
• LogP:3.1037
• 溶解性DMSO (Slightly), Methanol (Slightly)
• 外观形态白色至淡黄色固体
• 储存条件冰箱
• 产品应用该化合物是一种强效和选择性的免疫蛋白抑制剂,对组成性蛋白体的交叉反应作用最小;它有选择地抑制LMP7,从而抑制活性单细胞和T细胞的IL-23,TNF-Α和IL-6的生产;它减少IFN-Γ和I L-2的释放;它通过减少细胞渗透,细胞基质生产和在良好剂量下自体水平,来缓解风湿类关节炎和肺炎鼠模型中的疾病症状.

MSDS等安全信息

• GHS符号GHS07
• 警示词Warning
• 危险描述H302-H315-H319-H335
• 防范说明P261-P305+P351+P338

合成工艺路线路线简述

• 1620107-80-3 + 1010136-50-1 = 960374-59-8
  反应条件:1.1 Reagents: Tert-Butyl Nitrite,Hydrochloric Acid Solvents: Dimethylformamide,Dichloromethane,1,4-Dioxane; -30 °C; 3 H,-30 °C1.2 Reagents: Diisopropylethylamine Solvents: Dimethylformamide; Overnight,-30 °C -> Rt
  标题:Structure-Based Design Of β1I Or β5I Specific Inhibitors Of Human Immunoproteasomes
  作者:De Bruin,Gerjan; Huber,Eva M.; Xin,Bo-Tao; Van Rooden,Eva J.; Al-Ayed,Karol; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2014 卷标:57(14) 页码:6197-6209]
  
  = 960374-59-8 [标题:Reaction Conditions
  标题:Preparation Of Dipeptide And Tripeptide Epoxy Ketone Protease Inhibitors
  参考文献:World Intellectual Property Organization]
  
  3235-69-6 + 960374-57-6 = 960374-59-8
  反应条件:1.1 Reagents: Trifluoroacetic Acid Solvents: Dimethylformamide; 1 H,Rt1.2 Reagents: Diisopropylethylamine,1-[bis(Dimethylamino)Methylene]-1H-Benzotriazolium Hexafluorophosphate(1-) 3-Oxi... Solvents: Dichloromethane; 18 H,Rt
  标题:Nature Of Pharmacophore Influences Active Site Specificity Of Proteasome Inhibitors
  作者:Screen,Michael; Britton,Matthew; Downey,Sondra L.; Verdoes,Martijn; Voges,Mathias J.; Et Al
  参考文献:Journal Of Biological Chemistry 日期:2010 卷标:285(51) 页码:40125-40134]
  
  3235-69-6 + 960374-58-7 = 960374-59-8
  反应条件:1.1 Reagents: 1-Hydroxybenzotriazole,Diisopropylethylamine,1-[bis(Dimethylamino)Methylene]-1H-Benzotriazolium Hexafluorophosphate(1-) 3-Oxi... Solvents: Dimethylformamide,Acetonitrile; 0 °C; 2 H,0 °C
  标题:Preparation Of Peptide Epoxyketones As Selective Immunoproteasome Inhibitors
  参考文献:United States]
  
  = 960374-59-8 [标题:Reaction Conditions
  标题:Structure-Based Design Of Inhibitors Selective For Human Proteasome β2C Or β2I Subunits
  作者:Xin,Bo-Tao; Huber,Eva M.; De Bruin,Gerjan; Heinemeyer,Wolfgang; Maurits,Elmer; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2019 卷标:62(3) 页码:1626-1642]
  
  = 960374-59-8 [标题:Reaction Conditions
  标题:Process For The Preparation Of An Intermediate For The Synthesis Of I.A. Carfilzomib
  参考文献:World Intellectual Property Organization

海关参考信息

• 2902600000-乙苯
  2905122000-异丙醇
  2905143000-叔丁醇
  2909110000-乙醚
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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