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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
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: 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
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
  • Benzodioxole
  • Anisole
  • Chlorobenzene
  • Aminopyrimidine
  • Alkyl aryl ether
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • Piperidine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Secondary amine
  • Ether
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen 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
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+0.9255
Blood Brain Barrier+0.9532
Caco-2 permeable+0.5237
P-glycoprotein substrateSubstrate0.6453
P-glycoprotein inhibitor IInhibitor0.6589
P-glycoprotein inhibitor IIInhibitor0.9171
Renal organic cation transporterInhibitor0.5936
CYP450 2C9 substrateNon-substrate0.7845
CYP450 2D6 substrateNon-substrate0.7361
CYP450 3A4 substrateSubstrate0.6817
CYP450 1A2 substrateInhibitor0.8488
CYP450 2C9 substrateNon-inhibitor0.5224
CYP450 2D6 substrateInhibitor0.6651
CYP450 2C19 substrateInhibitor0.7406
CYP450 3A4 substrateInhibitor0.8968
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9626
Ames testNon AMES toxic0.5361
CarcinogenicityNon-carcinogens0.9349
BiodegradationNot ready biodegradable0.9905
Rat acute toxicity2.4856 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7351
hERG inhibition (predictor II)Inhibitor0.5507
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0199 mg/mLALOGPS
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 Area77.97 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity126.12 m3·mol-1ChemAxon
Polarizability50.52 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. 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