MPro N3 - ≥98%(HPLC) , CAS No.884650-98-0

CAS: 884650-98-0 Cat. No.: M287009 Molecular Weight: 680.79 PubChem CID: 6323191

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[(5-Methyl-3-isoxazolyl)carbonyl]-L-alanyl-L-valyl-N-[(1S,2E)-4-oxo-1-[[(3S)-2-oxo-3-pyrrolidinyl]methyl]-4-(phenylmethoxy)-2-buten-1-yl]-L-leucinamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-[(5-Methyl-3-isoxazolyl)carbonyl]-L-alanyl-L-valyl-N-[(1S, 2E)-4-oxo-1-[[(3S)-2-oxo-3-pyrrolidinyl]methyl]-4-(phenylmethoxy)-2-buten-1-yl]-L-leucinamide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Coronavirus main protease (Mpro) inhibitor (respective IC50values are 2.7, 4 and 8.8 μM for MHV-A29, HCoV-229E and FOPV replicationin vitro). Inhibits viral cell infection in an MHV plaque reduction assay. Also inhibits SARS-CoV-2 viral cell entry in a pl

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

• Canonical Smiles: CC1=CC(=NO1)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C=CC(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• InChIKey: IDBWWEGDLCFCTD-VNEMRZQUSA-N
• INCHI: 1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
• Isomeric SMILES: CC1=CC(=NO1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)/C=C/C(=O)OCC3=CC=CC=C3
• PubChem CID: 6323191
• Molecular Weight: 680.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Leucine and derivatives Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Benzyloxycarbonyls 2-heteroaryl carboxamides Fatty acid esters Pyrrolidine-2-ones N-acyl amines Isoxazoles Heteroaromatic compounds Enoate esters Lactams Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Leucine or derivatives - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzyloxycarbonyl - 2-heteroaryl carboxamide - Fatty acid ester - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Pyrrolidone - 2-pyrrolidone - Benzenoid - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Isoxazole - Heteroaromatic compound - Pyrrolidine - Azole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: tripeptide - pyrrolidin-2-ones - isoxazoles

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)

Murine hepatitis virus (113 Activities)

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

Vero (26788 Activities)

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

Human coronavirus 229E (235 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Feline infectious peritonitis virus (28 Activities)

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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: 34.04, Max Conc. mM: 50
• Molecular Weight: 680.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 18
• Exact Mass: 680.353 Da
• Monoisotopic Mass: 680.353 Da
• Topological Polar Surface Area: 198.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1