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 Formule: C₃₈H₄₆F₄N₆O₉S Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

Moligand™, 10mM in DMSO

Mécanismes biochimiques et physiologiques

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,

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

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

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Hepatitis C virus serine protease, NS3/NS4A inhibitor

Propriétés du produit

ALogP

3.746

hba_count

11

Nombre de HBD

3

Liaison rotative

7

Noms et identifiants

Pubchem Sid

528772218

Sourires canoniques

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

Isomères 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

Poids moléculaire

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
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Cyclic peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Description: 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

Cibles associées (non humaines)

Hepatitis C virus (23859 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Hygroscopic
• DMSO (mg/mL) Solubilité maximale: 100
• DMSO (mM) Solubilité maximale: 119.207982166486
• Eau (mg/mL) Solubilité maximale: -1
• Poids moléculaire: 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