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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
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: 189.2105
Monoisotopic: 189.078978601
Chemical FormulaC11H11NO2
InChI KeyBKXNPYSVWOVZGX-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilines
Direct ParentAnilines
Alternative Parents
Substituents
  • Aniline
  • Gamma butyrolactone
  • Vinylogous amide
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Oxolane
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Enamine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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+0.9917
Blood Brain Barrier+0.8821
Caco-2 permeable+0.5645
P-glycoprotein substrateNon-substrate0.8006
P-glycoprotein inhibitor INon-inhibitor0.7084
P-glycoprotein inhibitor IINon-inhibitor0.9683
Renal organic cation transporterNon-inhibitor0.7456
CYP450 2C9 substrateNon-substrate0.7444
CYP450 2D6 substrateNon-substrate0.8231
CYP450 3A4 substrateNon-substrate0.5318
CYP450 1A2 substrateInhibitor0.6345
CYP450 2C9 substrateNon-inhibitor0.6616
CYP450 2D6 substrateNon-inhibitor0.8622
CYP450 2C19 substrateNon-inhibitor0.5686
CYP450 3A4 substrateNon-inhibitor0.9259
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5763
Ames testNon AMES toxic0.768
CarcinogenicityNon-carcinogens0.9475
BiodegradationReady biodegradable0.8879
Rat acute toxicity2.1831 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7325
hERG inhibition (predictor II)Non-inhibitor0.9616
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.35 mg/mLALOGPS
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 Area38.33 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.65 m3·mol-1ChemAxon
Polarizability19.94 Å3ChemAxon
Number of Rings2ChemAxon
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. 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

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Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06