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Identification
Name2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine
Accession NumberDB07267
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 313.3559
Monoisotopic: 313.132745505
Chemical FormulaC19H15N5
InChI KeyJONFDFIXMPXTRH-UHFFFAOYSA-N
InChI
InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)
IUPAC Name
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
SMILES
CC1=CC=CC(=N1)C1=NC(NC2=CC=NC=C2)=C2C=CC=CC2=N1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassDiazines
SubclassPyrimidines and Pyrimidine Derivatives
Direct parentPyridinylpyrimidines
Alternative parentsQuinazolinamines; Aminopyridines and Derivatives; Aminopyrimidines and Derivatives; Benzene and Substituted Derivatives; Polyamines; Secondary Amines
Substituentsquinazoline; aminopyridine; aminopyrimidine; benzene; pyridine; secondary amine; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9377
Caco-2 permeable + 0.6677
P-glycoprotein substrate Non-substrate 0.6308
P-glycoprotein inhibitor I Non-inhibitor 0.868
P-glycoprotein inhibitor II Non-inhibitor 0.8526
Renal organic cation transporter Non-inhibitor 0.839
CYP450 2C9 substrate Non-substrate 0.7926
CYP450 2D6 substrate Non-substrate 0.8725
CYP450 3A4 substrate Non-substrate 0.6995
CYP450 1A2 substrate Inhibitor 0.9664
CYP450 2C9 substrate Non-inhibitor 0.968
CYP450 2D6 substrate Non-inhibitor 0.9563
CYP450 2C19 substrate Non-inhibitor 0.8469
CYP450 3A4 substrate Inhibitor 0.6765
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7265
Ames test AMES toxic 0.9313
Carcinogenicity Non-carcinogens 0.9079
Biodegradation Not ready biodegradable 0.9958
Rat acute toxicity 2.0268 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9629
hERG inhibition (predictor II) Non-inhibitor 0.8122
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0129ALOGPS
logP3.62ALOGPS
logP3.83ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)15.03ChemAxon
pKa (Strongest Basic)7.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.59 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity102.92 m3·mol-1ChemAxon
Polarizability34.25 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound10267580
PubChem Substance99443738
ChemSpider8443059
HET855
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. TGF-beta receptor type-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
TGF-beta receptor type-1 P36897 Details

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

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Drug created on September 15, 2010 15:19 / Updated on September 16, 2013 18:05