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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyrrolopyridines
SubclassNot Available
Direct parentPyrrolopyridines
Alternative parentsAnisoles; Alkyl Aryl Ethers; Substituted Pyrroles; Pyridines and Derivatives; Polyamines
Substituentsanisole; phenol ether; alkyl aryl ether; benzene; substituted pyrrole; pyridine; pyrrole; ether; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine.
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 + 0.9951
Caco-2 permeable - 0.6985
P-glycoprotein substrate Non-substrate 0.5375
P-glycoprotein inhibitor I Non-inhibitor 0.8493
P-glycoprotein inhibitor II Non-inhibitor 0.5897
Renal organic cation transporter Non-inhibitor 0.5946
CYP450 2C9 substrate Non-substrate 0.7509
CYP450 2D6 substrate Non-substrate 0.7226
CYP450 3A4 substrate Non-substrate 0.6016
CYP450 1A2 substrate Inhibitor 0.9305
CYP450 2C9 substrate Non-inhibitor 0.6034
CYP450 2D6 substrate Inhibitor 0.9289
CYP450 2C19 substrate Inhibitor 0.645
CYP450 3A4 substrate Inhibitor 0.6262
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.815
Ames test AMES toxic 0.7988
Carcinogenicity Non-carcinogens 0.9794
Biodegradation Not ready biodegradable 0.9502
Rat acute toxicity 2.4124 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.81
hERG inhibition (predictor II) Non-inhibitor 0.8358
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.33e-02 g/lALOGPS
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 area37.91ChemAxon
rotatable bond count3ChemAxon
refractivity71.14ChemAxon
polarizability25.82ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound24180722
PubChem Substance99443996
ChemSpider22376728
HETC4F
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

Comments
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Drug created on September 15, 2010 15:23 / Updated on September 16, 2013 18:06