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Identification
NameN,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Accession NumberDB08242
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: 358.3965
Monoisotopic: 358.154209228
Chemical FormulaC20H18N6O
InChI KeyInChIKey=OYTBZXSFNNAVKU-UHFFFAOYSA-N
InChI
InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)
IUPAC Name
N,4-dimethyl-3-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide
SMILES
CNC(=O)C1=CC(NC2=C3C=NN(C3=NC=N2)C2=CC=CC=C2)=C(C)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Aminobenzoic acid or derivatives
  • Pyrazolopyrimidine
  • Benzoic acid or derivatives
  • Benzamide
  • Aminotoluene
  • Benzoyl
  • Toluene
  • Aminopyrimidine
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Secondary amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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+1.0
Blood Brain Barrier+0.9468
Caco-2 permeable+0.693
P-glycoprotein substrateNon-substrate0.6597
P-glycoprotein inhibitor IInhibitor0.5314
P-glycoprotein inhibitor IIInhibitor0.6399
Renal organic cation transporterNon-inhibitor0.8398
CYP450 2C9 substrateNon-substrate0.7976
CYP450 2D6 substrateNon-substrate0.8769
CYP450 3A4 substrateSubstrate0.6345
CYP450 1A2 substrateNon-inhibitor0.633
CYP450 2C9 inhibitorInhibitor0.6325
CYP450 2D6 inhibitorNon-inhibitor0.8775
CYP450 2C19 inhibitorInhibitor0.8361
CYP450 3A4 inhibitorNon-inhibitor0.6563
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9088
Ames testNon AMES toxic0.5829
CarcinogenicityNon-carcinogens0.8585
BiodegradationNot ready biodegradable0.9935
Rat acute toxicity2.6414 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9845
hERG inhibition (predictor II)Non-inhibitor0.5995
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 Solubility0.0295 mg/mLALOGPS
logP2.26ALOGPS
logP3.14ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.74ChemAxon
pKa (Strongest Basic)5.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.73 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity105.18 m3·mol-1ChemAxon
Polarizability38.88 Å3ChemAxon
Number of Rings4ChemAxon
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 15:30 / Updated on September 16, 2013 18:08