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

    Grade & Purity:
  • ≥98%
In stock
Item Number
B647593
Grouped product items
SKU Size
Availability
Price Qty
B647593-1mg
1mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$264.90
B647593-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$792.90
B647593-10mg
10mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$1,200.90

Basic Description

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 Temp Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description

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)

Taxonomic Classification

Taxonomy Tree

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

Associated Targets(Human)

HepG2 2.2.15 (869 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Hepatitis B virus (7925 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HBcAg Core antigen (581 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
INCHI 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
InChIKey FVNJBPMQWSIGJK-HNNXBMFYSA-N
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
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=

Certificates(CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

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

Solution Calculators

Reviews

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