Identification
- Generic Name
- (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
- DrugBank Accession Number
- DB07317
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one (DB07317)
- Weight
- Average: 189.2105
Monoisotopic: 189.078978601 - Chemical Formula
- C11H11NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeat shock protein HSP 90-alpha Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PubChem Compound
- 44585557
- PubChem Substance
- 99443788
- ChemSpider
- 22376444
- ChEMBL
- CHEMBL486921
- PDBe Ligand
- A51
- PDB Entries
- 2qfo
Clinical Trials
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
Property Value Source Water Solubility 1.35 mg/mL ALOGPS logP 1.54 ALOGPS logP 1.68 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 15.65 Chemaxon pKa (Strongest Basic) -0.84 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.33 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 54.65 m3·mol-1 Chemaxon Polarizability 19.94 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.6616 CYP450 2D6 inhibitor Non-inhibitor 0.8622 CYP450 2C19 inhibitor Non-inhibitor 0.5686 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not 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
- 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