(Rac)-X77 - ≥98% , CAS No.2144491-78-9

CAS: 2144491-78-9 Cat. No.: C412593 Fórmula: C₂₇H₃₃N₅O₂ Peso molecular: 459.58

GRADE & PURITY ≥98%

Synonyms

CPD77

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

CPD77 (MUN91789) is a potent inhibitor of SARS-​CoV-​2 main protease.

Specifications

Sinónimos

CPD77

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

CPD77 (MUN91789) is a potent inhibitor of SARS-\u200bCoV-\u200b2 main protease.

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: 528753276
• Sorrisos canónicos: CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)C4=CN=CN4
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
• InChIKey: MUNFBYOTGGMQOS-UHFFFAOYSA-N
• INCHI: 1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)
• SMILES isoméricas: CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)C4=CN=CN4
• Peso molecular: 459.58
• Reaxy-Rn: 39367982
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39367982&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Alpha amino acids and derivatives Phenylpropanes 2-heteroaryl carboxamides Carbonylimidazoles Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Alpha-amino acid or derivatives - Phenylpropane - 2-heteroaryl carboxamide - Imidazole-4-carbonyl group - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO: 4.6 mg/mL (10 mM)
• Sensibilidade: Moisture sensitive
• Peso molecular: 459.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 459.263 Da
• Monoisotopic Mass: 459.263 Da
• Topological Polar Surface Area: 91.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 679.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1