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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
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: 313.3559
Monoisotopic: 313.132745505
Chemical FormulaC19H15N5
InChI KeyInChIKey=JONFDFIXMPXTRH-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyridinylpyrimidines
Alternative Parents
Substituents
  • Pyridinylpyrimidine
  • Quinazolinamine
  • Quinazoline
  • Methylpyridine
  • Aminopyrimidine
  • Aminopyridine
  • Imidolactam
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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+0.9377
Caco-2 permeable+0.6677
P-glycoprotein substrateNon-substrate0.6308
P-glycoprotein inhibitor INon-inhibitor0.868
P-glycoprotein inhibitor IINon-inhibitor0.8526
Renal organic cation transporterNon-inhibitor0.839
CYP450 2C9 substrateNon-substrate0.7926
CYP450 2D6 substrateNon-substrate0.8725
CYP450 3A4 substrateNon-substrate0.6995
CYP450 1A2 substrateInhibitor0.9664
CYP450 2C9 inhibitorNon-inhibitor0.968
CYP450 2D6 inhibitorNon-inhibitor0.9563
CYP450 2C19 inhibitorNon-inhibitor0.8469
CYP450 3A4 inhibitorInhibitor0.6765
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7265
Ames testAMES toxic0.9313
CarcinogenicityNon-carcinogens0.9079
BiodegradationNot ready biodegradable0.9958
Rat acute toxicity2.0268 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9629
hERG inhibition (predictor II)Non-inhibitor0.8122
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 Solubility0.0129 mg/mLALOGPS
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 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:
Type ii transforming growth factor beta receptor binding
Specific Function:
Transmembrane serine/threonine kinase forming with the TGF-beta type II serine/threonine kinase receptor, TGFBR2, the non-promiscuous receptor for the TGF-beta cytokines TGFB1, TGFB2 and TGFB3. Transduces the TGFB1, TGFB2 and TGFB3 signal from the cell surface to the cytoplasm and is thus regulating a plethora of physiological and pathological processes including cell cycle arrest in epithelial...
Gene Name:
TGFBR1
Uniprot ID:
P36897
Molecular Weight:
55959.18 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 15:19 / Updated on September 16, 2013 18:05