Glecaprevir - Moligand™, 10mM in DMSO , Hepatitis C virus serine protease, NS3/NS4A inhibitor, CAS No.1365970-03-1, Hepatitis C virus serine protease, NS3/NS4A inhibitor

CAS: 1365970-03-1 Cat. No.: G421392 Peso molecular: 838.87

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

BDBM50573891 | A-1282576 | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]car

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Glecaprevir Glecaprevir is a hepatitis C virus (HCV) nonstructural (NS) protein 3/4A protease inhibitor that targets the the viral RNA replication. It displays IC50 values ranging from 3.5 to 11.3 nM for clinical isolates of HCV genotypes 1a, 1b, 2a, 2b, 3a, 4a, 5a, and 6a.

Specifications

Sinónimos

BDBM50573891 | A-1282576 | (3aR, 7S, 10S, 12R, 21E, 24aR)-7-tert-butyl-N-[(1R, 2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop | (3aR, 7S, 10S, 12R, 21E, 24aR)-7-tert-butyl-N-[(1R, 2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]car

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Glecaprevir is a hepatitis C virus (HCV) nonstructural (NS) protein 3/4A protease inhibitor that targets the the viral RNA replication. It displays IC50 values ranging from 3.5 to 11.3 nM for clinical isolates of HCV genotypes 1a, 1b, 2a, 2b, 3a, 4a, 5a,

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Hepatitis C virus serine protease, NS3/NS4A inhibitor

Propiedades del producto

• ALogP: 3.746
• hba_count: 11
• Recuento HBD: 3
• Enlace rotable: 7

Nombres e identificadores

• Sonrisas canónicas: CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C(F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5OCC=CC(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C
• IUPAC Name: (1R,14E,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide
• InChIKey: MLSQGNCUYAMAHD-ITNVBOSISA-N
• INCHI: 1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1
• Isómeros SMILES: CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C(F)F)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)O[C@@H]5CCC[C@H]5OC/C=C/C(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C
• Peso molecular: 838.87
• Reaxy-Rn: 40672945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40672945&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Cyclic peptides
• Alternative Parents: Macrolactams N-acyl-alpha amino acids and derivatives Alpha amino acid amides Quinoxalines Pyrrolidinecarboxamides Alkyl aryl ethers Pyrazines Benzenoids Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Aminosulfonyl compounds Carbamate esters Organosulfonic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclic alpha peptide - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Diazanaphthalene - Alpha-amino acid or derivatives - Quinoxaline - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Alkyl aryl ether - Cyclopropanecarboxylic acid or derivatives - Pyrazine - Benzenoid - Heteroaromatic compound - Aminosulfonyl compound - Pyrrolidine - Carbamic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Lactam - Organoheterocyclic compound - Azacycle - Dialkyl ether - Ether - Oxacycle - Organosulfur compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Alkyl halide - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
• 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

Objetivos asociados (no humanos)

Hepatitis C virus (23859 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic
• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 119.207982166486
• Agua (mg/ml) Solubilidad máxima: -1
• Peso molecular: 838.900 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 7
• Exact Mass: 838.298 Da
• Monoisotopic Mass: 838.298 Da
• Topological Polar Surface Area: 204.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1760.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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