IDPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy
Targets (2)
Targets (2)

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Identification
Name2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine
Accession NumberDB08398  (DB12735)
TypeSmall Molecule
GroupsInvestigational
Description

PhIP (2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine) has been used in trials studying the basic science of Pancreas Cancer.

Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine
PhIP
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNII909C6UN66T
CAS number105650-23-5
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Estrogen receptorProteinunknownNot AvailableHumanP03372 details
Nuclear receptor coactivator 2ProteinunknownNot AvailableHumanQ15596 details
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials
PhaseStatusPurposeConditionsCount
1WithdrawnBasic ScienceMalignant Neoplasm of Pancreas1
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.946
CYP450 2D6 inhibitorInhibitor0.7174
CYP450 2C19 inhibitorInhibitor0.5665
CYP450 3A4 inhibitorInhibitor0.5987
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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-004i-0090000000-f3cfae76fa7ac8760463View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPyridines and derivatives
Direct ParentPhenylpyridines
Alternative ParentsImidazopyridines / Primary aromatic amines / N-substituted imidazoles / Benzene and substituted derivatives / Aminoimidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents3-phenylpyridine / Imidazopyridine / Aminoimidazole / Monocyclic benzene moiety / N-substituted imidazole / Primary aromatic amine / Benzenoid / Imidazole / Azole / Heteroaromatic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorsprimary amino compound, imidazopyridine (CHEBI:76290 )

Targets

Details
1. Estrogen receptor
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription fact...
Gene Name:
ESR1
Uniprot ID:
P03372
Molecular Weight:
66215.45 Da
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:10592235 ]
Details
2. Nuclear receptor coactivator 2
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Transcription coactivator activity
Specific Function:
Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF-2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to control energy balance between white and brown adipose tissues. Critical regulator of glucose metabolism regulation, acts as RORA coactivator to specifically modulate G6PC expression. Involved in the ...
Gene Name:
NCOA2
Uniprot ID:
Q15596
Molecular Weight:
159155.645 Da
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:10592235 ]
Drug created on September 15, 2010 15:31 / Updated on June 30, 2017 00:50