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Identification
Name2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE
Accession NumberDB08398
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 224.2612
Monoisotopic: 224.106196404
Chemical FormulaC13H12N4
InChI KeyInChIKey=UQVKZNNCIHJZLS-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
IUPAC Name
1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine
SMILES
CN1C(N)=NC2=NC=C(C=C12)C1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyridines and Derivatives
SubclassPhenylpyridines
Direct parentPhenylpyridines
Alternative parentsImidazopyridines; N-substituted Imidazoles; Aminoimidazoles; Benzene and Substituted Derivatives; Primary Aromatic Amines; Polyamines
Substituentsimidazopyridine; primary aromatic amine; aminoimidazole; benzene; n-substituted imidazole; azole; imidazole; polyamine; primary amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
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 + 0.925
Caco-2 permeable + 0.8867
P-glycoprotein substrate Non-substrate 0.6643
P-glycoprotein inhibitor I Non-inhibitor 0.7789
P-glycoprotein inhibitor II Non-inhibitor 0.6297
Renal organic cation transporter Non-inhibitor 0.7021
CYP450 2C9 substrate Non-substrate 0.8413
CYP450 2D6 substrate Non-substrate 0.8509
CYP450 3A4 substrate Non-substrate 0.5971
CYP450 1A2 substrate Inhibitor 0.9493
CYP450 2C9 substrate Non-inhibitor 0.946
CYP450 2D6 substrate Inhibitor 0.7174
CYP450 2C19 substrate Inhibitor 0.5665
CYP450 3A4 substrate Inhibitor 0.5987
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.601
Ames test AMES toxic 0.883
Carcinogenicity Non-carcinogens 0.9431
Biodegradation Not ready biodegradable 0.9883
Rat acute toxicity 2.4617 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9194
hERG inhibition (predictor II) Non-inhibitor 0.5736
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.16e-01 g/lALOGPS
logP2.27ALOGPS
logP2.09ChemAxon
logS-2.7ALOGPS
pKa (strongest basic)5.43ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area56.73ChemAxon
rotatable bond count1ChemAxon
refractivity68.59ChemAxon
polarizability24.68ChemAxon
number of rings3ChemAxon
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 Compound1530
PubChem Substance99444869
ChemSpider1476
HETPIQ
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Estrogen receptor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Estrogen receptor P03372 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

2. Nuclear receptor coactivator 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nuclear receptor coactivator 2 Q15596 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 15:31 / Updated on September 16, 2013 18:09