MK-5172 - Moligand™, ≥98% , Hepatitis C virus serine protease, NS3/NS4A inhibitor, CAS No.1350514-68-9, Hepatitis C virus serine protease, NS3/NS4A inhibitor

CAS: 1350514-68-9 Cat. No.: M124903 Summenformel: C₃₈H₅₀N₆O₉S Molekulargewicht: 766.9

GRADE & PURITY Moligand™, ≥98%

Synonyms

AC-29227 | EN300-19880554 | UNII-8YE81R1X1J | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di | Z2608566420 | GRAZOPREVIR [WHO-DD] | Grazoprevir anhydrous | ino[11,12-b]quinoxaline-8-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

MK-5172 is a novel P2-P4 quinoxaline macrocyclic HCV NS3/4a protease inhibitor currently in clinical development.

Specifications

Synonyme

AC-29227 | EN300-19880554 | UNII-8YE81R1X1J | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di | Z2608566420 | GRAZOPREVIR [WHO-DD] | Grazoprevir anhydrous | ino[11,12-b]quinoxaline-8-

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

in vitro: In biochemical assays, MK-5172 was effective against a panel of major genotypes and variants engineered with common resistant mutations observed in clinical studies with other NS3/4a protease inhibitors. In the replicon assay, MK-5172 demonstrat

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Hepatitis C virus serine protease, NS3/NS4A inhibitor

Reinheit

≥98%

Produkteigenschaften

• ALogP: 4.7

Namen und Kennungen

• Pubchem Sid: 488201016
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201016
• Kanonisches Lächeln: CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1
• IUPAC Name: (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
• InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
• INCHI: 1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1
• Isomere SMILES: CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCC[C@@H]7C[C@H]7OC(=O)N1
• Molekulargewicht: 766.9
• Reaxy-Rn: 32285691
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32285691&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Peptides
          • Ebene6 Cyclic peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 Anisoles Alkyl aryl ethers Cyclopropanecarboxylic acids and derivatives Pyrazines Heteroaromatic compounds Tertiary carboxylic acid amides Carbamate esters Aminosulfonyl compounds Organosulfonic acids and derivatives Organic carbonic acids and derivatives Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds
• 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 - Anisole - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Alkyl aryl ether - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Pyrazine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carbamic acid ester - Aminosulfonyl compound - Carboxamide group - Lactam - Carbonic acid derivative - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Ether - Oxacycle - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: 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

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Hepatitis C virus (23859 Activities)

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Genome polyprotein (620 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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NS3 NS3 (1121 Activities)

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

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NS3 protease (56 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: 25°C: DMSO
• Molekulargewicht: 766.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 766.336 Da
• Monoisotopic Mass: 766.336 Da
• Topological Polar Surface Area: 204.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1580.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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