Identification

Generic Name
(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
DrugBank Accession Number
DB07317
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 189.2105
Monoisotopic: 189.078978601
Chemical Formula
C11H11NO2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHeat shock protein HSP 90-alphaNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
Secondary alkylarylamines / Gamma butyrolactones / Vinylogous amides / Tetrahydrofurans / Enoate esters / Amino acids and derivatives / Oxacyclic compounds / Monocarboxylic acids and derivatives / Enamines / Allylamines
show 4 more
Substituents
Allylamine / Alpha,beta-unsaturated carboxylic ester / Amine / Amino acid or derivatives / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Enamine
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
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

References

General References
Not Available
PubChem Compound
44585557
PubChem Substance
99443788
ChemSpider
22376444
ChEMBL
CHEMBL486921
PDBe Ligand
A51
PDB Entries
2qfo

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.35 mg/mLALOGPS
logP1.54ALOGPS
logP1.68ChemAxon
logS-2.2ALOGPS
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 RuleNoChemAxon
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 inhibitorNon-inhibitor0.6616
CYP450 2D6 inhibitorNon-inhibitor0.8622
CYP450 2C19 inhibitorNon-inhibitor0.5686
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tpr domain binding
Specific Function
Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
Gene Name
HSP90AA1
Uniprot ID
P07900
Uniprot Name
Heat shock protein HSP 90-alpha
Molecular Weight
84659.015 Da
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. [Article]

Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52