NAV

2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID

Identification

Generic Name
2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID
DrugBank Accession Number
DB08702
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 308.2849
Monoisotopic: 308.068473494
Chemical Formula
C18H12O5
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMetallo-beta-lactamase L1Not AvailablePseudomonas 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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
220535
PubChem Substance
99445173
ChemSpider
191265
ZINC
ZINC000000345566
PDBe Ligand
VII
PDB Entries
2gfk

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 Solubility0.0321 mg/mLALOGPS
logP3.39ALOGPS
logP3.56Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)4.36Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area87.74 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity83.11 m3·mol-1Chemaxon
Polarizability31.37 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9829
Blood Brain Barrier+0.9476
Caco-2 permeable-0.5424
P-glycoprotein substrateNon-substrate0.7065
P-glycoprotein inhibitor INon-inhibitor0.8696
P-glycoprotein inhibitor IINon-inhibitor0.6863
Renal organic cation transporterNon-inhibitor0.8862
CYP450 2C9 substrateNon-substrate0.7731
CYP450 2D6 substrateNon-substrate0.9126
CYP450 3A4 substrateNon-substrate0.7799
CYP450 1A2 substrateNon-inhibitor0.6818
CYP450 2C9 inhibitorNon-inhibitor0.7358
CYP450 2D6 inhibitorNon-inhibitor0.9687
CYP450 2C19 inhibitorNon-inhibitor0.8388
CYP450 3A4 inhibitorNon-inhibitor0.9565
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6111
Ames testNon AMES toxic0.984
CarcinogenicityNon-carcinogens0.7843
BiodegradationNot ready biodegradable0.6132
Rat acute toxicity2.7909 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.983
hERG inhibition (predictor II)Non-inhibitor0.942
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-MSsplash10-052f-1093000000-24d8c779962ab92e70fe
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0029000000-b6babf9c5f3c0ddae24b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-5acf752a71bf97a2a514
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0019000000-55e720f21d98c144c408
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-9fd27ca26ac653542b4a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-0091000000-1d19342cb1d53d099903
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-a97af4b94b58cb800c80
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.122152
predicted
DarkChem Lite v0.1.0
[M-H]-166.56195
predicted
DeepCCS 1.0 (2019)
[M+H]+183.845452
predicted
DarkChem Lite v0.1.0
[M+H]+168.91997
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.661952
predicted
DarkChem Lite v0.1.0
[M+Na]+175.72179
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Metallo-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
  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 21:34 / Updated at June 12, 2020 16:52