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Identification
Name(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
Accession NumberDB07317
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 189.2105
Monoisotopic: 189.078978601
Chemical FormulaC11H11NO2
InChI KeyInChIKey=BKXNPYSVWOVZGX-CMDGGOBGSA-N
InChI
InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+
IUPAC Name
(3E)-3-[(phenylamino)methylidene]oxolan-2-one
SMILES
O=C1OCC\C1=C/NC1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassNot Available
Direct parentBenzene and Substituted Derivatives
Alternative parentsTetrahydrofurans; Oxolanes; Carboxylic Acid Esters; Lactones; Enamines; Polyamines
Substituentstetrahydrofuran; oxolane; lactone; carboxylic acid ester; carboxylic acid derivative; enamine; polyamine; organonitrogen compound; amine
Classification descriptionThis compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
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 + 0.9917
Blood Brain Barrier + 0.8821
Caco-2 permeable + 0.5645
P-glycoprotein substrate Non-substrate 0.8006
P-glycoprotein inhibitor I Non-inhibitor 0.7084
P-glycoprotein inhibitor II Non-inhibitor 0.9683
Renal organic cation transporter Non-inhibitor 0.7456
CYP450 2C9 substrate Non-substrate 0.7444
CYP450 2D6 substrate Non-substrate 0.8231
CYP450 3A4 substrate Non-substrate 0.5318
CYP450 1A2 substrate Inhibitor 0.6345
CYP450 2C9 substrate Non-inhibitor 0.6616
CYP450 2D6 substrate Non-inhibitor 0.8622
CYP450 2C19 substrate Non-inhibitor 0.5686
CYP450 3A4 substrate Non-inhibitor 0.9259
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5763
Ames test Non AMES toxic 0.768
Carcinogenicity Non-carcinogens 0.9475
Biodegradation Ready biodegradable 0.8879
Rat acute toxicity 2.1831 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7325
hERG inhibition (predictor II) Non-inhibitor 0.9616
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.35e+00 g/lALOGPS
logP1.54ALOGPS
logP1.68ChemAxon
logS-2.1ALOGPS
pKa (strongest acidic)15.65ChemAxon
pKa (strongest basic)-0.84ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area38.33ChemAxon
rotatable bond count2ChemAxon
refractivity54.65ChemAxon
polarizability19.94ChemAxon
number of rings2ChemAxon
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 Compound44585557
PubChem Substance99443788
ChemSpider22376444
HETA51
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Heat shock protein HSP 90-alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Heat shock protein HSP 90-alpha P07900 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
Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06