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

CAS: 1093070-14-4 Cat. No.: P288406 Molecular Weight: 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

Overview

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

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

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).

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504770324
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770324
• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 346.43

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 34.64, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 6.93, Max Conc. mM: 20
• Molecular Weight: 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