Bay 41-4109 - ≥98% , CAS No.298708-81-3

CAS: 298708-81-3 Cat. No.: B647593 Molecular Weight: 395.76

GRADE & PURITY ≥98%

Synonyms

Methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-5-pyrimidinecarboxylate | Methyl (4R)-4-(2-chloro-4-fluoro-phenyl)-2-(3,5-difluoro-2-pyridyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate | UNII-M862I4T61O | BDBM50

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BAY 41-4109 is a potent inhibitor of human hepatitis B virus ( HBV ) with an IC 50 of 53 nM.

In Vitro

BAY 41-4109 is able to both accelerate and misdirect capsid assembly in vitro . Preformed capsids are stabilized by BAY 41-4109, up to a ratio of one inhibitor molecule per two dimers. BAY 41-4109 is equally effective at inhibiting HBV DNA release and the cytoplasmic HBcAg level, with IC 50 s of 32.6 and 132 nM in HepG2.2.15 cells, respectively. HBV DNA and HBcAg are inhibited in a dose-dependent manner, indicating that the anti-HBV mechanisms are associated with and dependent on the rate of HBcAg inhibition. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

BAY 41-4109 reduces viral DNA in the liver and in the plasma dose-dependently with efficacy comparable to 3TC. BAY 41 -4109 reduces hepatitis B virus core antigen (HBcAg) in livers of HBV-transgenic mice. Pharmacokinetic studies in mice have shown rapid absorption, a bioavailability of 30% and dose-proportional plasma concentrations, about 60% in rats and dogs .BAY41-4109 inhibits virus production in vivo by a mechanism that targets the viral capsid. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50&Target: 53 nM (HBV)

Specifications

Synonyms

Methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3, 5-difluoro-2-pyridinyl)-1, 4-dihydro-6-methyl-5-pyrimidinecarboxylate | Methyl (4R)-4-(2-chloro-4-fluoro-phenyl)-2-(3, 5-difluoro-2-pyridyl)-6-methyl-1, 4-dihydropyrimidine-5-carboxylate | UNII-M862I4T61O | BDBM50

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

BAY 41-4109 is a potent inhibitor of human hepatitis B virus ( HBV ) with an IC 50 of 53 nM.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C(N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC
• IUPAC Name: methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
• InChIKey: FVNJBPMQWSIGJK-HNNXBMFYSA-N
• INCHI: 1S/C18H13ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7,15H,1-2H3,(H,24,25)/t15-/m0/s1
• Isomeric SMILES: CC1=C([C@@H](N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC
• Alternate CAS: 298708-81-3
• MeSH Entry Terms: BAY 41-4109;methyl-(R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydro-pyrimidine-5-carboxylate
• Molecular Weight: 395.76
• Reaxy-Rn: 14209948
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14209948&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Hydropyrimidines
          • Level6 Hydropyrimidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Hydropyrimidines
• Direct Parent: Hydropyrimidine carboxylic acids and derivatives
• Alternative Parents: Polyhalopyridines Fluorobenzenes Chlorobenzenes Aryl chlorides Aryl fluorides Imidolactams Vinylogous amides Methyl esters Heteroaromatic compounds Enoate esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxamidines Monocarboxylic acids and derivatives Carboximidamides Enamines Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Polyhalopyridine - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Azacycle - Enamine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. These are compounds containing a hydrogenated pyrimidine ring which bears a carboxylic acid group.
• 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

Associated Targets(Human)

HepG2 2.2.15 (869 Activities)

Explore this target

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

Associated Targets(non-human)

Hepatitis B virus (7925 Activities)

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

HBcAg Core antigen (581 Activities)

Discover Target: HBcAg

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (252.68 mM; Need ultrasonic)
• Molecular Weight: 395.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 395.065 Da
• Monoisotopic Mass: 395.065 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 645.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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