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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
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: 224.2612
Monoisotopic: 224.106196404
Chemical FormulaC13H12N4
InChI KeyUQVKZNNCIHJZLS-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPhenylpyridines
Direct ParentPhenylpyridines
Alternative Parents
Substituents
  • 3-phenylpyridine
  • Imidazopyridine
  • Benzenoid
  • Primary aromatic amine
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Aminoimidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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+1.0
Blood Brain Barrier+0.925
Caco-2 permeable+0.8867
P-glycoprotein substrateNon-substrate0.6643
P-glycoprotein inhibitor INon-inhibitor0.7789
P-glycoprotein inhibitor IINon-inhibitor0.6297
Renal organic cation transporterNon-inhibitor0.7021
CYP450 2C9 substrateNon-substrate0.8413
CYP450 2D6 substrateNon-substrate0.8509
CYP450 3A4 substrateNon-substrate0.5971
CYP450 1A2 substrateInhibitor0.9493
CYP450 2C9 substrateNon-inhibitor0.946
CYP450 2D6 substrateInhibitor0.7174
CYP450 2C19 substrateInhibitor0.5665
CYP450 3A4 substrateInhibitor0.5987
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.601
Ames testAMES toxic0.883
CarcinogenicityNon-carcinogens0.9431
BiodegradationNot ready biodegradable0.9883
Rat acute toxicity2.4617 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9194
hERG inhibition (predictor II)Non-inhibitor0.5736
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.416 mg/mLALOGPS
logP2.27ALOGPS
logP2.09ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)5.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.73 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.59 m3·mol-1ChemAxon
Polarizability24.68 Å3ChemAxon
Number of Rings3ChemAxon
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. 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

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Drug created on September 15, 2010 15:31 / Updated on September 16, 2013 18:09