ML188 - ≥98% , CAS No.1417700-13-0

CAS: 1417700-13-0 Cat. No.: M412547 Formule: C₂₆H₃₁N₃O₃ Poids moléculaire: 433.5

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

ML188, a first in class probe, is a selective non-covalent SARS-CoV 3CLpro inhibitor with an IC50 of 1.5 μM. Antiviral activity.Anti-infection SARS-CoV Virus Protease ML188

Specifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

ML188 is a selective non-covalent SARS-CoV 3CLpro inhibitor with IC50 of 1.5 μM. ML188 has antiviral activity.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528765516
• Sourires canoniques: CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3
• IUPAC Name: N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
• InChIKey: JXGIYKRRPGCLFV-JOCHJYFZSA-N
• INCHI: 1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1
• Isomères SMILES: CC(C)(C)C1=CC=C(C=C1)N([C@H](C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3
• Poids moléculaire: 433.5
• Reaxy-Rn: 23396124
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23396124&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Alpha amino acids and derivatives Phenylpropanes Furoic acid and derivatives 2-heteroaryl carboxamides Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - Alpha-amino acid or derivatives - Phenylpropane - 2-heteroaryl carboxamide - Furoic acid or derivatives - Pyridine - Furan - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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

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Plasma (328 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 433.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 433.237 Da
• Monoisotopic Mass: 433.237 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 644.000
• 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