Paritaprevir (ABT-450) - Moligand™, ≥98% , Hepatitis C virus serine protease, NS3/NS4A inhibitor, CAS No.1216941-48-8, Hepatitis C virus serine protease, NS3/NS4A inhibitor

CAS: 1216941-48-8 Cat. No.: P413284 Formula: C₄₀H₄₃N₇O₇S Peso molecolare: 765.88 PubChem CID: 45110509

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2R,6S,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-6-(5-methylpyrazin-2-carboxamido)-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16atetradecahydrocyclopropa(E)pyrrolo(1,2-a)(1,4)diazacyclopentadecine-14a(5H)-carboxamide | Cyclopr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Paritaprevir (ABT-450) is a potent and antiviral non-structural protein 3/4A (NS3/4A) protease inhibitor with EC50s of 1 and 0.21 nM against HCV 1a and 1b, respectively. Paritaprevir is also a SARS-CoV 3CLpro inhibitor with an IC50 of 1.31 μM. Paritaprevir is metabolized primarily by cytochrome P450 (CYP) 3A. The plasma concentration and half-life of Paritaprevir can be enhanced by Ritonavir (a CYP450 inhibitor).

Specifications

Sinonimi

(2R,6S,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-6-(5-methylpyrazin-2-carboxamido)-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16atetradecahydrocyclopropa(E)pyrrolo(1,2-a)(1,4)diazacyclopentadecine-14a(5H)-carboxamide | Cyclopr

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

Paritaprevir (ABT-450) is a nonstructural (NS) protein 3/4A protease inhibitor.

Condizioni di conservazione di stoccaggio

Store at -20°C

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

Hepatitis C virus serine protease, NS3/NS4A inhibitor

Purezza

≥98%

Proprietà del prodotto

ALogP

4.7

Nomi e identificatori

Pubchem Sid

504770556

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770556

Sorrisi canonici

CC1=CN=C(C=N1)C(=O)NC2CCCCCC=CC3CC3(NC(=O)C4CC(CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8

IUPAC Name

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

InChIKey

UAUIUKWPKRJZJV-QPLHLKROSA-N

INCHI

1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1

Isomeri SMILES

CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8

PubChem CID

45110509

Peso molecolare

765.88

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: Phenanthridines and derivatives Macrolactams N-acyl-alpha amino acids and derivatives Alpha amino acid amides Quinolones and derivatives Isoquinolines and derivatives Pyrazinecarboxamides 2-heteroaryl carboxamides Alkyl aryl ethers Pyridines and derivatives Benzenoids Cyclopropanecarboxylic acids and derivatives Pyrrolidines Tertiary carboxylic acid amides Organosulfonic acids and derivatives Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organic oxides Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclic alpha peptide - Benzoquinoline - Phenanthridine - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Quinolone - Alpha-amino acid or derivatives - Isoquinoline - Quinoline - Pyrazine carboxylic acid or derivatives - Pyrazinecarboxamide - 2-heteroaryl carboxamide - Alkyl aryl ether - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Pyrazine - Pyridine - Pyrrolidine - Organic sulfonic acid or derivatives - Tertiary carboxylic acid amide - Aminosulfonyl compound - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactam - Ether - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organosulfur compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Obiettivi associati (non umani)

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

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 100 mg/mL (130.56 mM)
• Sensibilità: Light & moisture sensitive
• Peso molecolare: 765.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 765.294 Da
• Monoisotopic Mass: 765.294 Da
• Topological Polar Surface Area: 198.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1600.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

Domande frequenti

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1216941-48-8, the molecular formula is C40H43N7O7S, and the molecular weight is 765.88 g/mol. InChIKey UAUIUKWPKRJZJV-QPLHLKROSA-N.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.