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Identification
NameN-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
Accession NumberDB07249
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 470.949
Monoisotopic: 470.172083079
Chemical FormulaC24H27ClN4O4
InChI KeyQHIMVPIOWKYPSO-UHFFFAOYSA-N
InChI
InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)
IUPAC Name
N-(5-chloro-2H-1,3-benzodioxol-4-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-amine
SMILES
COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(NC3=C(Cl)C=CC4=C3OCO4)C2=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassNaphthyridines
SubclassQuinazolines
Direct parentQuinazolinamines
Alternative parentsBenzodioxoles; Anisoles; Chlorobenzenes; Aminopyrimidines and Derivatives; Alkyl Aryl Ethers; Aryl Chlorides; Piperidines; Tertiary Amines; Acetals; Secondary Amines; Polyamines; Organochlorides
Substituentsbenzodioxole; anisole; phenol ether; aminopyrimidine; alkyl aryl ether; chlorobenzene; benzene; pyrimidine; piperidine; aryl chloride; aryl halide; tertiary amine; polyamine; ether; secondary amine; acetal; organochloride; organohalogen; amine; organonitrogen compound
Classification descriptionThis compound belongs to the quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
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 + 0.9255
Blood Brain Barrier + 0.9532
Caco-2 permeable + 0.5237
P-glycoprotein substrate Substrate 0.6453
P-glycoprotein inhibitor I Inhibitor 0.6589
P-glycoprotein inhibitor II Inhibitor 0.9171
Renal organic cation transporter Inhibitor 0.5936
CYP450 2C9 substrate Non-substrate 0.7845
CYP450 2D6 substrate Non-substrate 0.7361
CYP450 3A4 substrate Substrate 0.6817
CYP450 1A2 substrate Inhibitor 0.8488
CYP450 2C9 substrate Non-inhibitor 0.5224
CYP450 2D6 substrate Inhibitor 0.6651
CYP450 2C19 substrate Inhibitor 0.7406
CYP450 3A4 substrate Inhibitor 0.8968
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9626
Ames test Non AMES toxic 0.5361
Carcinogenicity Non-carcinogens 0.9349
Biodegradation Not ready biodegradable 0.9905
Rat acute toxicity 2.4856 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.7351
hERG inhibition (predictor II) Inhibitor 0.5507
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.99e-02 g/lALOGPS
logP4.75ALOGPS
logP4.3ChemAxon
logS-4.4ALOGPS
pKa (strongest acidic)12.85ChemAxon
pKa (strongest basic)9.03ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count1ChemAxon
polar surface area77.97ChemAxon
rotatable bond count8ChemAxon
refractivity126.12ChemAxon
polarizability50.52ChemAxon
number of rings5ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5330197
PubChem Substance99443720
ChemSpider4487348
HET7X1
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Ephrin type-B receptor 4

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ephrin type-B receptor 4 P54760 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