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Identification
Name2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
Accession NumberDB07300
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 365.3859
Monoisotopic: 365.148789499
Chemical FormulaC19H19N5O3
InChI KeyQSSGYSRUMIOURP-UHFFFAOYSA-N
InChI
InChI=1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)
IUPAC Name
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c]2,7-naphthyridin-4-amine
SMILES
COCCOC1=C(OC)C=C2C(=C1)N=CC1=C(N)N=C(C=C21)N1C=CN=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassQuinolines and Derivatives
SubclassHydroxyquinolines
Direct parentHydroxyquinolines
Alternative parentsNaphthyridines; Anisoles; Aminopyridines and Derivatives; Alkyl Aryl Ethers; N-substituted Imidazoles; Primary Aromatic Amines; Polyamines
Substituentsphenol ether; anisole; aminopyridine; alkyl aryl ether; benzene; pyridine; n-substituted imidazole; primary aromatic amine; imidazole; azole; polyamine; ether; amine; primary amine; organonitrogen compound
Classification descriptionThis compound belongs to the hydroxyquinolines. These are compounds containing a quinoline moiety bearing an hydroxyl group.
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 + 0.9876
Caco-2 permeable + 0.6215
P-glycoprotein substrate Substrate 0.6251
P-glycoprotein inhibitor I Non-inhibitor 0.6471
P-glycoprotein inhibitor II Inhibitor 0.6644
Renal organic cation transporter Non-inhibitor 0.5967
CYP450 2C9 substrate Non-substrate 0.842
CYP450 2D6 substrate Non-substrate 0.7594
CYP450 3A4 substrate Substrate 0.606
CYP450 1A2 substrate Inhibitor 0.7247
CYP450 2C9 substrate Non-inhibitor 0.6269
CYP450 2D6 substrate Inhibitor 0.5471
CYP450 2C19 substrate Non-inhibitor 0.5356
CYP450 3A4 substrate Inhibitor 0.7598
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.747
Ames test Non AMES toxic 0.5
Carcinogenicity Non-carcinogens 0.9372
Biodegradation Not ready biodegradable 0.9965
Rat acute toxicity 2.2350 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8577
hERG inhibition (predictor II) Non-inhibitor 0.5407
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0562ALOGPS
logP2.14ALOGPS
logP0.98ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)6.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area97.31 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity111.52 m3·mol-1ChemAxon
Polarizability39.09 Å3ChemAxon
Number of Rings4ChemAxon
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 Compound44176356
PubChem Substance99443771
ChemSpider24634980
HET9BD
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 3-phosphoinositide-dependent protein kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
3-phosphoinositide-dependent protein kinase 1 O15530 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 15:20 / Updated on September 16, 2013 18:06