(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one

Identification

Name
(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
Accession Number
DB07317
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 189.2105
Monoisotopic: 189.078978601
Chemical Formula
C11H11NO2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHeat shock protein HSP 90-alphaNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
44585557
PubChem Substance
99443788
ChemSpider
22376444
ChEMBL
CHEMBL486921
HET
A51
PDB Entries
2qfo

Clinical Trials

Clinical Trials
Not Available

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

Taxonomy

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
Aniline or substituted anilines / Secondary aliphatic/aromatic amine / Gamma butyrolactone / Tetrahydrofuran / Enoate ester / Alpha,beta-unsaturated carboxylic ester / Vinylogous amide / Amino acid or derivatives / Carboxylic acid ester / Lactone
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:20 / Updated on December 01, 2017 15:49