ONO 6818 - ≥98% , CAS No.208848-19-5

CAS: 208848-19-5 Cat. No.: O287395 Fórmula: C₂₃H₂₈N₆O₄ Peso molecular: 452.51

GRADE & PURITY ≥98%

Synonyms

5-Amino-N-[1-[[5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2-yl]carbonyl]-2-methylpropyl]-6-oxo-2-phenyl-1(6H)-pyrimidineacetamide | Ono6818 | ono-6818 | SCHEMBL6748609 | AKOS027338660 | 1(6H)-Pyrimidineacetamide, 5-amino-N-[1-[[5-(1,1-dimethylethyl)-1,3,4-oxad

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

5-Amino-N-[1-[[5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2-yl]carbonyl]-2-methylpropyl]-6-oxo-2-phenyl-1(6H)-pyrimidineacetamide | Ono6818 | ono-6818 | SCHEMBL6748609 | AKOS027338660 | 1(6H)-Pyrimidineacetamide, 5-amino-N-[1-[[5-(1,1-dimethylethyl)-1,3,4-oxad

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

High affinity and selective human neutrophil elastase 1 (HNE1) inhibitor (Ki= 12 nM). Exhibits >100-fold less activity at other related proteases including trypsin, pancreatic elastase, collagenase and murine macrophage elastase. Inhibits HNE-induced lung

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: CC(C)C(C(=O)C1=NN=C(O1)C(C)(C)C)NC(=O)CN2C(=NC=C(C2=O)N)C3=CC=CC=C3
• IUPAC Name: 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-methyl-1-oxobutan-2-yl]acetamide
• InChIKey: YSIHYROEMJSOAS-UHFFFAOYSA-N
• INCHI: 1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
• SMILES isoméricas: CC(C)C(C(=O)C1=NN=C(O1)C(C)(C)C)NC(=O)CN2C(=NC=C(C2=O)N)C3=CC=CC=C3
• Peso molecular: 452.51
• Reaxy-Rn: 8802589
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8802589&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Hydropyrimidines Benzene and substituted derivatives Heteroaromatic compounds 1,3,4-oxadiazoles Secondary carboxylic acid amides Lactams Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Aminopyrimidine - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Pyrimidine - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - Oxadiazole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Lactam - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Primary amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

ELANE Tclin Neutrophil elastase (4 Activities)

Discover Target: ELANE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Canis familiaris (36305 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cricetinae gen. sp. (3197 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 45.25, Max Conc. mM: 100
• Peso molecular: 452.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 452.217 Da
• Monoisotopic Mass: 452.217 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 825.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1