Velpatasvir - Moligand™, ≥97% , Nonstructural protein 5A inhibitor, CAS No.1377049-84-7, Nonstructural protein 5A inhibitor

CAS: 1377049-84-7 Cat. No.: V173757 Fórmula: C₄₉H₅₄N₈O₈ Peso molecular: 883.019 Número EC: 806-555-2

CALIDAD & PUREZA Moligand™, ≥97%

Synonyms

methyl N-[(1R)-2-[(2S,4S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1,3,6,8,10,12,14,16,18-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)p

Storage

Almacenar a -20°C,cargado con argón

Shipped In

Hielera + almohadillas de hielo

Especificaciones

Sinónimos

methyl N-[(1R)-2-[(2S,4S)-2-(5-{6-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1,3,6,8,10,12,14,16,18-nonaen-17-yl}-1H-imidazol-2-yl)-4-(methoxymethyl)p

Especificaciones y pureza

Moligand™, ≥97%

Condiciones de almacenamiento de almacenamiento

Almacenar a -20°C,cargado con argón

Enviado en

Hielera + almohadillas de hielo

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Nonstructural protein 5A inhibitor

Pureza

≥97%

Propiedades del producto

ALogP

6.2

Nombres e identificadores

Pubchem Sid

504771909

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771909

Sonrisas canónicas

CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)COC

IUPAC Name

methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

InChIKey

FHCUMDQMBHQXKK-CDIODLITSA-N

INCHI

1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1

Isómeros SMILES

C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)COC

Peso molecular

883.019

Reaxy-Rn

30954789

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30954789&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Dibenzopyrans Valine and derivatives Alpha amino acid amides Phenylacetamides 2-benzopyrans Naphthalenes Benzimidazoles N-acylpyrrolidines Alkyl aryl ethers Pyrans Tertiary carboxylic acid amides Methylcarbamates Imidazoles Heteroaromatic compounds Azacyclic compounds Dialkyl ethers Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Dibenzopyran - Valine or derivatives - Alpha-amino acid amide - Naphthalene - Phenylacetamide - 1-benzopyran - 2-benzopyran - Benzopyran - Alpha-amino acid or derivatives - Benzimidazole - N-acylpyrrolidine - Alkyl aryl ether - Benzenoid - Pyran - Monocyclic benzene moiety - Methylcarbamate - Imidazole - Carbamic acid ester - Tertiary carboxylic acid amide - Pyrrolidine - Heteroaromatic compound - Azole - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Organonitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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 (humanos)

Huh-7 (12904 Activities)

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

MRC5 (9203 Activities)

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MT4 (17854 Activities)

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PC-3 (62116 Activities)

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HepG2 (196354 Activities)

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Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: ≥146.66mg/mL in DMSO (Need ultrasonic and warming); Insoluble in H2O
• Punto de fusión (°C): >170ºC (dec.)
• Peso molecular: 883.000 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 13
• Exact Mass: 882.406 Da
• Monoisotopic Mass: 882.406 Da
• Topological Polar Surface Area: 193.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1690.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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