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Identification
Name3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide
Accession NumberDB07941
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 477.299
Monoisotopic: 476.054711541
Chemical FormulaC22H19BrF2N2O3
InChI KeyInChIKey=KCAJXIDMCNPGHZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
IUPAC Name
3-{3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1,2-dihydropyridin-1-yl}-N,4-dimethylbenzamide
SMILES
CNC(=O)C1=CC=C(C)C(=C1)N1C(C)=CC(OCC2=C(F)C=C(F)C=C2)=C(Br)C1=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzoic acids and derivatives
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Benzamide
  • Benzoyl
  • Methylpyridine
  • Toluene
  • Pyridinone
  • Halobenzene
  • Fluorobenzene
  • Dihydropyridine
  • Alkyl aryl ether
  • Pyridine
  • Hydropyridine
  • Aryl halide
  • Aryl fluoride
  • Aryl bromide
  • Heteroaromatic compound
  • Vinylogous ester
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organobromide
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9876
Blood Brain Barrier+0.985
Caco-2 permeable+0.5871
P-glycoprotein substrateNon-substrate0.7582
P-glycoprotein inhibitor IInhibitor0.5055
P-glycoprotein inhibitor IIInhibitor0.8736
Renal organic cation transporterNon-inhibitor0.8252
CYP450 2C9 substrateNon-substrate0.8136
CYP450 2D6 substrateNon-substrate0.7862
CYP450 3A4 substrateSubstrate0.6126
CYP450 1A2 substrateNon-inhibitor0.638
CYP450 2C9 inhibitorNon-inhibitor0.5186
CYP450 2D6 inhibitorNon-inhibitor0.8808
CYP450 2C19 inhibitorNon-inhibitor0.5466
CYP450 3A4 inhibitorInhibitor0.5501
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8346
Ames testNon AMES toxic0.7943
CarcinogenicityNon-carcinogens0.755
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2818 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9832
hERG inhibition (predictor II)Inhibitor0.5915
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00321 mg/mLALOGPS
logP4.21ALOGPS
logP4.24ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)14.79ChemAxon
pKa (Strongest Basic)-0.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.64 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.85 m3·mol-1ChemAxon
Polarizability43.79 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellular responses evoked by extracellular stimuli such as proinflammatory cytokines or physical stress leading to direct activation of transcription factors. Accordingly, p38 MAPKs phosphorylate a broad r...
Gene Name:
MAPK14
Uniprot ID:
Q16539
Molecular Weight:
41292.885 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:27 / Updated on September 16, 2013 18:08