2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID
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Identification
- Generic Name
- 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID
- DrugBank Accession Number
- DB08702
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 308.2849
Monoisotopic: 308.068473494 - Chemical Formula
- C18H12O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMetallo-beta-lactamase L1 Not Available Pseudomonas maltophilia - 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 2,5-diphenylfurans. These are organic heterocyclic compounds that contain a furan ring substituted with a phenyl group only the C2- and C5-positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Furans
- Sub Class
- Diphenylfurans
- Direct Parent
- 2,5-diphenylfurans
- Alternative Parents
- Furoic acids / Furan-3-carboxylic acids / Dicarboxylic acids and derivatives / Benzene and substituted derivatives / Heteroaromatic compounds / Oxacyclic compounds / Carboxylic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 2,5-diphenylfuran / Aromatic heteromonocyclic compound / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Furan-3-carboxylic acid / Furan-3-carboxylic acid or derivatives / Furoic acid / Furoic acid or derivatives
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- dicarboxylic acid, furans (CHEBI:46305)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- WF06BEU369
- CAS number
- Not Available
- InChI Key
- QPKYPOMZPFDBEZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)
- IUPAC Name
- diphenylfuran-3,4-dicarboxylic acid
- SMILES
- OC(=O)C1=C(OC(=C1C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 220535
- PubChem Substance
- 99445173
- ChemSpider
- 191265
- ZINC
- ZINC000000345566
- PDBe Ligand
- VII
- PDB Entries
- 2gfk
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 0.0321 mg/mL ALOGPS logP 3.39 ALOGPS logP 3.56 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 4.36 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 87.74 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 83.11 m3·mol-1 Chemaxon Polarizability 31.37 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9829 Blood Brain Barrier + 0.9476 Caco-2 permeable - 0.5424 P-glycoprotein substrate Non-substrate 0.7065 P-glycoprotein inhibitor I Non-inhibitor 0.8696 P-glycoprotein inhibitor II Non-inhibitor 0.6863 Renal organic cation transporter Non-inhibitor 0.8862 CYP450 2C9 substrate Non-substrate 0.7731 CYP450 2D6 substrate Non-substrate 0.9126 CYP450 3A4 substrate Non-substrate 0.7799 CYP450 1A2 substrate Non-inhibitor 0.6818 CYP450 2C9 inhibitor Non-inhibitor 0.7358 CYP450 2D6 inhibitor Non-inhibitor 0.9687 CYP450 2C19 inhibitor Non-inhibitor 0.8388 CYP450 3A4 inhibitor Non-inhibitor 0.9565 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6111 Ames test Non AMES toxic 0.984 Carcinogenicity Non-carcinogens 0.7843 Biodegradation Not ready biodegradable 0.6132 Rat acute toxicity 2.7909 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.983 hERG inhibition (predictor II) Non-inhibitor 0.942
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052f-1093000000-24d8c779962ab92e70fe Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0029000000-b6babf9c5f3c0ddae24b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-5acf752a71bf97a2a514 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0019000000-55e720f21d98c144c408 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-9fd27ca26ac653542b4a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-0091000000-1d19342cb1d53d099903 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-a97af4b94b58cb800c80 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.122152 predictedDarkChem Lite v0.1.0 [M-H]- 166.56195 predictedDeepCCS 1.0 (2019) [M+H]+ 183.845452 predictedDarkChem Lite v0.1.0 [M+H]+ 168.91997 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.661952 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.72179 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMetallo-beta-lactamase L1
- Kind
- Protein
- Organism
- Pseudomonas maltophilia
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Has a high activity against imipenem.
- Gene Name
- Not Available
- Uniprot ID
- P52700
- Uniprot Name
- Metallo-beta-lactamase L1
- Molecular Weight
- 30800.635 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 21:34 / Updated at June 12, 2020 16:52