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Identification
Name10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine
Accession NumberDB06932
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: 334.3718
Monoisotopic: 334.14297584
Chemical FormulaC19H18N4O2
InChI KeyNVINUNQBDNEMSY-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)
IUPAC Name
15,16-dimethoxy-6-methyl-8,12-diazatetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-5,9-diamine
SMILES
COC1=CC2=NC=C3C(N)=NC4=C(C)C(N)=CC=C4C3=C2C=C1OC
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassAminoquinolines and derivatives
Direct ParentAminoquinolines and derivatives
Alternative Parents
Substituents
  • Hydroxyquinoline
  • Aminoquinoline
  • Naphthyridine
  • Anisole
  • Aminopyridine
  • Alkyl aryl ether
  • Imidolactam
  • Benzenoid
  • Pyridine
  • Primary aromatic amine
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • 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+0.99
Blood Brain Barrier+0.943
Caco-2 permeable+0.6963
P-glycoprotein substrateNon-substrate0.6304
P-glycoprotein inhibitor INon-inhibitor0.6068
P-glycoprotein inhibitor IINon-inhibitor0.7843
Renal organic cation transporterNon-inhibitor0.8608
CYP450 2C9 substrateNon-substrate0.8472
CYP450 2D6 substrateNon-substrate0.8013
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.6954
CYP450 2C9 substrateNon-inhibitor0.7456
CYP450 2D6 substrateNon-inhibitor0.6152
CYP450 2C19 substrateInhibitor0.5474
CYP450 3A4 substrateNon-inhibitor0.6231
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6636
Ames testAMES toxic0.8794
CarcinogenicityNon-carcinogens0.9387
BiodegradationNot ready biodegradable0.9946
Rat acute toxicity2.6534 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9625
hERG inhibition (predictor II)Non-inhibitor0.5712
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0109 mg/mLALOGPS
logP2.76ALOGPS
logP2.41ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)5.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.28 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity98.03 m3·mol-1ChemAxon
Polarizability36.3 Å3ChemAxon
Number of Rings4ChemAxon
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. 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 15:17 / Updated on September 16, 2013 18:04