Elbasvir - ≥98% , Nonstructural protein 5A inhibitor, CAS No.1370468-36-2, Nonstructural protein 5A inhibitor

CAS: 1370468-36-2 Cat. No.: E413307 Fórmula: C₄₉H₅₅N₉O₇ Peso molecular: 882.02 Número EC: 806-907-5

CALIDAD & PUREZA ≥98%

Synonyms

AKOS030526458 | ELBASVIR [MI] | HY-15789 | Dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-((S)-6-phenyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole-3,10-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate | EX-A288

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

Elbasvir Elbasvir (MK8742) is an NS5A inhibitor, preventing hepatitis C viral RNA replication and virion assembly. Median EC50 values range from 0.2 to 3600 pmol/L, based on genotype.

Targets

NS5A

Especificaciones

Sinónimos

AKOS030526458 | ELBASVIR [MI] | HY-15789 | Dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-((S)-6-phenyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole-3,10-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate | EX-A288

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Elbasvir (MK8742) is an NS5A inhibitor, preventing hepatitis C viral RNA replication and virion assembly. Median EC50 values range from 0.2 to 3600\u2009pmol/L, based on genotype.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Tipo de acción

INHIBITOR

Mecanismo de acción

Nonstructural protein 5A inhibitor

Pureza

≥98%

Propiedades del producto

ALogP

6.7

Nombres e identificadores

Pubchem Sid

504772191

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772191

Sonrisas canónicas

CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)N5C(OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC

IUPAC Name

methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

InChIKey

BVAZQCUMNICBAQ-PZHYSIFUSA-N

INCHI

1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1

Isómeros SMILES

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC

Peso molecular

882.02

Reaxy-Rn

37350257

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37350257&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 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Alpha amino acid amides Indoles N-acylpyrrolidines Benzene and substituted derivatives Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Imidazoles Methylcarbamates Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - Indole - Indole or derivatives - N-acylpyrrolidine - Monocyclic benzene moiety - Benzenoid - Methylcarbamate - Azole - Imidazole - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Carboxamide group - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Hepatitis C virus (23859 Activities)

Explore this target

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

Genome polyprotein (620 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

NS4A Hepatitis C virus serine protease, NS3/NS4A (1215 Activities)

Discover Target: NS4A

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

NS5A Nonstructural protein 5A (2812 Activities)

Discover Target: NS5A

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 100 mg/mL (113.37 mM); Ethanol: 100 mg/mL (113.37 mM); Water: Insoluble
• Peso molecular: 882.000 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 13
• Exact Mass: 881.422 Da
• Monoisotopic Mass: 881.422 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1680.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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