ABT-072 - ≥99% , Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor, CAS No.1132936-00-5, Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor

CAS: 1132936-00-5 Cat. No.: A650104 Summenformel: C₂₄H₂₇N₃O₅S Molekulargewicht: 469.55 PubChem CID: 57775240

GRADE & PURITY ≥99%

Synonyms

1132936-00-5 | SCHEMBL479219 | DC20625 | ABT 072 | AKOS027337126 | Methanesulfonamide, N-(4-((1E)-2-(5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl)ethenyl)phenyl)- | N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

ABT-072 is an orally active and potent non-nucleoside HCV NS5B polymerase inhibitor (HCV GT1a EC 50 =1 nM; HCV GT1b EC 50 =0.3 nM)

In Vitro

ABT-072 is a non-nucleoside NS5B polymerase inhibitor with nanomolar potency in vitro against genotype 1a and 1b hepatitis C virus polymerases. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

ABT-072 (5 and/or 30 mg/kg; i.v. or p.o.) shows good PK properties. ABT-072 (2.5 and/or 30 mg/kg; i.v. or p.o.) shows low plasma clearance and high oral bioavailability. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: RatsDosage: 5 and/or 30 mg/kg (Pharmacokinetic Analysis) Administration: I.v. or p.o. Result: Showed good PK properties. Animal Model: DogDosage: 2.5 or 30 mg/kg (Pharmacokinetic Analysis) Administration: I.v. or p.o. Result: Showed low plasma clearance and high oral bioavailability.

Form:Solid

IC50& Target:NS5B polymerase

Specifications

Synonyme

1132936-00-5 | SCHEMBL479219 | DC20625 | ABT 072 | AKOS027337126 | Methanesulfonamide, N-(4-((1E)-2-(5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl)ethenyl)phenyl)- | N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

ABT-072 is an orally active and potent non-nucleoside HCV NS5B polymerase inhibitor (HCV GT1a EC 50 =1 nM; HCV GT1b EC 50 =0.3 nM).

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor

Reinheit

≥99%

Produkteigenschaften

• ALogP: 3.6

Namen und Kennungen

• Kanonisches Lächeln: CC(C)(C)C1=CC(=CC(=C1OC)C=CC2=CC=C(C=C2)NS(=O)(=O)C)N3C=CC(=O)NC3=O
• IUPAC Name: N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
• InChIKey: XMZSTQYSBYEENY-RMKNXTFCSA-N
• INCHI: 1S/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)/b9-6+
• Isomere SMILES: CC(C)(C)C1=CC(=CC(=C1OC)/C=C/C2=CC=C(C=C2)NS(=O)(=O)C)N3C=CC(=O)NC3=O
• Alternative CAS-Nummer: 1132936-00-5,1214735-11-1
• PubChem CID: 57775240
• MeSH-Eintrag: ABT-072
• Molekulargewicht: 469.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Sulfanilides Phenylpropanes Methoxyanilines Styrenes Phenoxy compounds Methoxybenzenes Anisoles Pyrimidones Alkyl aryl ethers Organosulfonamides Organic sulfonamides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Sulfanilide - Methoxyaniline - Phenylpropane - Phenoxy compound - Methoxybenzene - Styrene - Phenol ether - Anisole - Pyrimidone - Alkyl aryl ether - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Pyrimidine - Hydropyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Urea - Lactam - Azacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Zugehörige Ziele (menschlich)

Homo sapiens (32628 Activities)

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

Zugehörige Ziele (nicht menschlich)

Canis familiaris (36305 Activities)

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Rattus norvegicus (775804 Activities)

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

Hepatitis C virus (23859 Activities)

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Plasma (328 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 80 mg/mL (170.38 mM; Need ultrasonic)
• Molekulargewicht: 469.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 469.167 Da
• Monoisotopic Mass: 469.167 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 879.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

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

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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 1132936-00-5, the molecular formula is C24H27N3O5S, and the molecular weight is 469.55 g/mol. InChIKey XMZSTQYSBYEENY-RMKNXTFCSA-N.

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.