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Identification
Name6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE
Accession NumberDB07612
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: 360.3762
Monoisotopic: 360.156181243
Chemical FormulaC19H19F3N4
InChI KeyInChIKey=XQKJVNGGVLHNLA-UHFFFAOYSA-N
InChI
InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
IUPAC Name
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
SMILES
CC(C)(C)NC1=NC(=NC2=C1C=C(C=C2)C1=CC=CC(N)=C1)C(F)(F)F
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthyridines
Sub ClassQuinazolines
Direct ParentQuinazolinamines
Alternative Parents
Substituents
  • Quinazolinamine
  • Substituted aniline
  • Secondary aliphatic/aromatic amine
  • Aniline
  • Aminopyrimidine
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • Primary aromatic amine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Alkyl halide
  • Alkyl fluoride
  • 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+0.9373
Caco-2 permeable+0.5422
P-glycoprotein substrateNon-substrate0.6005
P-glycoprotein inhibitor INon-inhibitor0.7359
P-glycoprotein inhibitor IIInhibitor0.583
Renal organic cation transporterNon-inhibitor0.9039
CYP450 2C9 substrateNon-substrate0.8697
CYP450 2D6 substrateNon-substrate0.8046
CYP450 3A4 substrateNon-substrate0.5254
CYP450 1A2 substrateInhibitor0.8986
CYP450 2C9 inhibitorNon-inhibitor0.7061
CYP450 2D6 inhibitorNon-inhibitor0.7436
CYP450 2C19 inhibitorInhibitor0.647
CYP450 3A4 inhibitorNon-inhibitor0.5066
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5506
Ames testNon AMES toxic0.5722
CarcinogenicityNon-carcinogens0.8365
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6665 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9957
hERG inhibition (predictor II)Non-inhibitor0.5291
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 Solubility0.00292 mg/mLALOGPS
logP5.03ALOGPS
logP4.98ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)18.54ChemAxon
pKa (Strongest Basic)3.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.83 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity98.58 m3·mol-1ChemAxon
Polarizability35.95 Å3ChemAxon
Number of Rings3ChemAxon
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:
Metal ion binding
Specific Function:
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
Molecular Weight:
33929.215 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 15:24 / Updated on September 16, 2013 18:07