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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 334.3718
Monoisotopic: 334.14297584
Chemical FormulaC19H18N4O2
InChI KeyInChIKey=NVINUNQBDNEMSY-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[8.8.0.0^{2,7}.0^{13,18}]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene-5,9-diamine
SMILES
COC1=CC2=NC=C3C(N)=NC4=C(C)C(N)=CC=C4C3=C2C=C1OC
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassQuinolines and Derivatives
SubclassAminoquinolines and Derivatives
Direct parentAminoquinolines and Derivatives
Alternative parentsHydroxyquinolines; Naphthyridines; Anisoles; Toluenes; Alkyl Aryl Ethers; Aminopyridines and Derivatives; Anilines; Primary Aromatic Amines; Polyamines
Substituentsphenol ether; anisole; aniline; aminopyridine; alkyl aryl ether; toluene; benzene; pyridine; primary aromatic amine; ether; polyamine; primary amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
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 + 0.99
Blood Brain Barrier + 0.943
Caco-2 permeable + 0.6963
P-glycoprotein substrate Non-substrate 0.6304
P-glycoprotein inhibitor I Non-inhibitor 0.6068
P-glycoprotein inhibitor II Non-inhibitor 0.7843
Renal organic cation transporter Non-inhibitor 0.8608
CYP450 2C9 substrate Non-substrate 0.8472
CYP450 2D6 substrate Non-substrate 0.8013
CYP450 3A4 substrate Non-substrate 0.5
CYP450 1A2 substrate Inhibitor 0.6954
CYP450 2C9 substrate Non-inhibitor 0.7456
CYP450 2D6 substrate Non-inhibitor 0.6152
CYP450 2C19 substrate Inhibitor 0.5474
CYP450 3A4 substrate Non-inhibitor 0.6231
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6636
Ames test AMES toxic 0.8794
Carcinogenicity Non-carcinogens 0.9387
Biodegradation Not ready biodegradable 0.9946
Rat acute toxicity 2.6534 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9625
hERG inhibition (predictor II) Non-inhibitor 0.5712
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.09e-02 g/lALOGPS
logP2.76ALOGPS
logP2.41ChemAxon
logS-4.5ALOGPS
pKa (strongest basic)5.96ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count2ChemAxon
polar surface area96.28ChemAxon
rotatable bond count2ChemAxon
refractivity98.03ChemAxon
polarizability36.3ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound17754396
PubChem Substance99443403
ChemSpider23296619
HET253
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

Comments
Drug created on September 15, 2010 15:17 / Updated on September 16, 2013 18:04