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Identification
Name(E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
Accession NumberDB07840
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 364.3449
Monoisotopic: 364.102334112
Chemical FormulaC21H14F2N2O2
InChI KeyHQMUBYFTZASKLP-ZZEZOPTASA-N
InChI
InChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11,26H,1H3/b20-18-
IUPAC Name
[(3E)-4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
SMILES
COC1=CC(=CC=C1)C(\O)=C1/C=NC2=NC=CC(=C12)C1=CC(F)=CC(F)=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyridines and Derivatives
SubclassPhenylpyridines
Direct parentPhenylpyridines
Alternative parentsPyrrolopyridines; Anisoles; Fluorobenzenes; Alkyl Aryl Ethers; Aryl Fluorides; Enols; Polyamines; Organofluorides
Substituentspyrrolopyridine; phenol ether; anisole; alkyl aryl ether; fluorobenzene; aryl halide; aryl fluoride; benzene; ether; enol; polyamine; organohalogen; organofluoride; 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 + 0.9972
Blood Brain Barrier + 0.9405
Caco-2 permeable + 0.5
P-glycoprotein substrate Non-substrate 0.5361
P-glycoprotein inhibitor I Inhibitor 0.6423
P-glycoprotein inhibitor II Inhibitor 0.7713
Renal organic cation transporter Non-inhibitor 0.6348
CYP450 2C9 substrate Non-substrate 0.7623
CYP450 2D6 substrate Non-substrate 0.7943
CYP450 3A4 substrate Substrate 0.5091
CYP450 1A2 substrate Inhibitor 0.8523
CYP450 2C9 substrate Inhibitor 0.7776
CYP450 2D6 substrate Non-inhibitor 0.5853
CYP450 2C19 substrate Inhibitor 0.7971
CYP450 3A4 substrate Inhibitor 0.8887
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8628
Ames test AMES toxic 0.5825
Carcinogenicity Non-carcinogens 0.9
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6528 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.894
hERG inhibition (predictor II) Non-inhibitor 0.6785
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00452ALOGPS
logP4.06ALOGPS
logP4.23ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)7.06ChemAxon
pKa (Strongest Basic)0.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.71 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.36 m3·mol-1ChemAxon
Polarizability35.38 Å3ChemAxon
Number of Rings4ChemAxon
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 Compound11674979
PubChem Substance99444311
HETGQL
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 15:26 / Updated on September 16, 2013 18:07