XP-59 - ≥98% , CAS No.890402-73-0

CAS: 890402-73-0 Cat. No.: X412599 Fórmula: C₁₅H₁₄N₄O₂ Peso molecular: 282.30 PubChem CID: 15959236

GRAU & PUREZA ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

XP-59 is a potent SARS-CoV Mproinhibitor with Ki of 0.1 μM.

Especificações

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

XP-59 is a potent SARS-CoV M^pro inhibitor with Ki of 0.1 μM.

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

Pubchem Sid

528768507

Sorrisos canónicos

CN(C)C1=CC=C(C=C1)C(=O)ON2C3=CC=CC=C3N=N2

IUPAC Name

benzotriazol-1-yl 4-(dimethylamino)benzoate

InChIKey

UOITWBIZHQLMTH-UHFFFAOYSA-N

INCHI

1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3

SMILES isoméricas

CN(C)C1=CC=C(C=C1)C(=O)ON2C3=CC=CC=C3N=N2

PubChem CID

15959236

Peso molecular

282.30

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzoic acids and derivatives
• Alternative Parents: Benzotriazoles Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Triazoles Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzotriazole - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Heteroaromatic compound - Azole - Triazole - 1,2,3-triazole - Tertiary amine - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
• 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

Propriedades químicas e físicas

• Peso molecular: 282.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 282.112 Da
• Monoisotopic Mass: 282.112 Da
• Topological Polar Surface Area: 60.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 369.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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