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Identification
Name3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
Accession NumberDB07525
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: 238.2845
Monoisotopic: 238.11061308
Chemical FormulaC15H14N2O
InChI KeyGHQCCHWTDLTMJT-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)
IUPAC Name
3-[(3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILES
COC1=CC=CC(CC2=CNC3=C2C=CC=N3)=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyridines
Sub ClassNot Available
Direct ParentPyrrolopyridines
Alternative Parents
Substituents
  • Pyrrolopyridine
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Substituted pyrrole
  • Pyridine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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
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+0.9951
Caco-2 permeable-0.6985
P-glycoprotein substrateNon-substrate0.5375
P-glycoprotein inhibitor INon-inhibitor0.8493
P-glycoprotein inhibitor IINon-inhibitor0.5897
Renal organic cation transporterNon-inhibitor0.5946
CYP450 2C9 substrateNon-substrate0.7509
CYP450 2D6 substrateNon-substrate0.7226
CYP450 3A4 substrateNon-substrate0.6016
CYP450 1A2 substrateInhibitor0.9305
CYP450 2C9 substrateNon-inhibitor0.6034
CYP450 2D6 substrateInhibitor0.9289
CYP450 2C19 substrateInhibitor0.645
CYP450 3A4 substrateInhibitor0.6262
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.815
Ames testAMES toxic0.7988
CarcinogenicityNon-carcinogens0.9794
BiodegradationNot ready biodegradable0.9502
Rat acute toxicity2.4124 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.81
hERG inhibition (predictor II)Non-inhibitor0.8358
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0233 mg/mLALOGPS
logP3.52ALOGPS
logP3.16ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)4.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.91 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.14 m3·mol-1ChemAxon
Polarizability25.82 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. Fibroblast growth factor receptor 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fibroblast growth factor receptor 1 P11362 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 15:23 / Updated on September 16, 2013 18:06