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Identification
NameN-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
Accession NumberDB08450
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 352.3919
Monoisotopic: 352.143644542
Chemical FormulaC21H16N6
InChI KeyHNHRWNUXTCATSG-UHFFFAOYSA-N
InChI
InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
IUPAC Name
N-(1H-indazol-5-yl)-2-(6-methylpyridin-2-yl)quinazolin-4-amine
SMILES
CC1=CC=CC(=N1)C1=NC(NC2=CC=C3NN=CC3=C2)=C2C=CC=CC2=N1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassDiazines
SubclassPyrimidines and Pyrimidine Derivatives
Direct parentPyridinylpyrimidines
Alternative parentsQuinazolinamines; Indazoles; Aminopyrimidines and Derivatives; Benzene and Substituted Derivatives; Pyridines and Derivatives; Pyrazoles; Polyamines; Secondary Amines
Substituentsquinazoline; benzopyrazole; indazole; aminopyrimidine; benzene; pyridine; pyrazole; azole; polyamine; secondary amine; 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 + 0.9437
Caco-2 permeable + 0.61
P-glycoprotein substrate Non-substrate 0.6534
P-glycoprotein inhibitor I Non-inhibitor 0.8088
P-glycoprotein inhibitor II Non-inhibitor 0.6876
Renal organic cation transporter Non-inhibitor 0.7999
CYP450 2C9 substrate Non-substrate 0.8413
CYP450 2D6 substrate Non-substrate 0.9013
CYP450 3A4 substrate Non-substrate 0.6452
CYP450 1A2 substrate Inhibitor 0.9426
CYP450 2C9 substrate Non-inhibitor 0.6465
CYP450 2D6 substrate Non-inhibitor 0.9378
CYP450 2C19 substrate Non-inhibitor 0.5292
CYP450 3A4 substrate Inhibitor 0.6155
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9113
Ames test AMES toxic 0.7988
Carcinogenicity Non-carcinogens 0.804
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.3982 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9154
hERG inhibition (predictor II) Non-inhibitor 0.8089
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.90e-03 g/lALOGPS
logP4.29ALOGPS
logP4.47ChemAxon
logS-4.7ALOGPS
pKa (strongest acidic)14.1ChemAxon
pKa (strongest basic)2.94ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area79.38ChemAxon
rotatable bond count3ChemAxon
refractivity115.09ChemAxon
polarizability38.35ChemAxon
number of rings5ChemAxon
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 Compound9998128
PubChem Substance99444921
ChemSpider8173709
HETQIG
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 15:31 / Updated on September 16, 2013 18:09