PLpro inhibitor - ≥98%(HPLC) , CAS No.1093070-14-4

CAS: 1093070-14-4 Cat. No.: P288406 Peso molecular: 346.43 PubChem CID: 44235889

GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS015840267 | Naphthalene and Benzamide Derivative, 24 | CHEBI:167314 | Z3234806301 | 5-ACETAMIDO-2-METHYL-N-[(1R)-1-(NAPHTHALEN-1-YL)ETHYL]BENZAMIDE | 5-acetamido-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide | NCGC00188641-01 | SCHEMBL1321745 | PL

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

PLpro inhibitor (compound 6) is a potent papain-like protease (PLpro)/deubiquitinase (DUBs) inhibitor with IC50 of 2.6 μM and EC50 of 13.1 μM that blocks SARS virus replication.

Specifications

Sinónimos

AKOS015840267 | Naphthalene and Benzamide Derivative, 24 | CHEBI:167314 | Z3234806301 | 5-ACETAMIDO-2-METHYL-N-[(1R)-1-(NAPHTHALEN-1-YL)ETHYL]BENZAMIDE | 5-acetamido-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide | NCGC00188641-01 | SCHEMBL1321745 | PL

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

SARS-CoV and SAR-CoV-2 PLpro inhibitor (IC50values are 2.6 and 5.0 μM, respectively). Inhibits SARS-CoV and SARS-CoV-2 infection of Vero E6 cellsin vitro(EC50values are 13.1 and 21 μM, respectively).

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504770324
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770324
• Sonrisas canónicas: CC1=C(C=C(C=C1)NC(=O)C)C(=O)NC(C)C2=CC=CC3=CC=CC=C32
• IUPAC Name: 5-acetamido-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
• InChIKey: KGPYBLOBHQLIET-OAHLLOKOSA-N
• INCHI: 1S/C22H22N2O2/c1-14-11-12-18(24-16(3)25)13-21(14)22(26)23-15(2)19-10-6-8-17-7-4-5-9-20(17)19/h4-13,15H,1-3H3,(H,23,26)(H,24,25)/t15-/m1/s1
• Isómeros SMILES: CC1=C(C=C(C=C1)NC(=O)C)C(=O)N[C@H](C)C2=CC=CC3=CC=CC=C32
• PubChem CID: 44235889
• Peso molecular: 346.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Naphthalenes Acetanilides o-Toluamides N-acetylarylamines Benzamides Benzoyl derivatives Acetamides Secondary carboxylic acid amides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Acetanilide - Naphthalene - Benzamide - N-acetylarylamine - O-toluamide - Toluamide - Anilide - Benzoyl - N-arylamide - Toluene - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Objetivos asociados (no humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 34.64, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 6.93, Max Conc. mM: 20
• Peso molecular: 346.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 346.168 Da
• Monoisotopic Mass: 346.168 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 506.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1