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

CAS: 1377049-84-7 Cat. No.: V173757 Formula: C₄₉H₅₄N₈O₈ Peso molecolare: 883.019 Numero EC: 806-555-2

QUALITÀ & PUREZZA 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

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifiche

Sinonimi

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

Specifiche e purezza

Moligand™, ≥97%

Condizioni di conservazione di stoccaggio

Store at -20°C,Argon charged

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Nonstructural protein 5A inhibitor

Purezza

≥97%

Proprietà del prodotto

ALogP

6.2

Nomi e identificatori

Pubchem Sid

504771909

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri 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 molecolare

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
    • Classe Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

Huh-7 (12904 Activities)

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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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Obiettivi associati (non umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: ≥146.66mg/mL in DMSO (Need ultrasonic and warming); Insoluble in H2O
• Punto di fusione (°C): >170ºC (dec.)
• Peso molecolare: 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