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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
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
  • Indazole
  • Benzopyrazole
  • Methylpyridine
  • Aminopyrimidine
  • Imidolactam
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • 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
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9437
Caco-2 permeable+0.61
P-glycoprotein substrateNon-substrate0.6534
P-glycoprotein inhibitor INon-inhibitor0.8088
P-glycoprotein inhibitor IINon-inhibitor0.6876
Renal organic cation transporterNon-inhibitor0.7999
CYP450 2C9 substrateNon-substrate0.8413
CYP450 2D6 substrateNon-substrate0.9013
CYP450 3A4 substrateNon-substrate0.6452
CYP450 1A2 substrateInhibitor0.9426
CYP450 2C9 substrateNon-inhibitor0.6465
CYP450 2D6 substrateNon-inhibitor0.9378
CYP450 2C19 substrateNon-inhibitor0.5292
CYP450 3A4 substrateInhibitor0.6155
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9113
Ames testAMES toxic0.7988
CarcinogenicityNon-carcinogens0.804
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3982 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9154
hERG inhibition (predictor II)Non-inhibitor0.8089
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0069 mg/mLALOGPS
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 Area79.38 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity115.09 m3·mol-1ChemAxon
Polarizability38.35 Å3ChemAxon
Number of Rings5ChemAxon
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 ReferenceNot 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

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