Polmacoxib

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Polmacoxib
DrugBank Accession Number
DB12399
Background

Polmacoxib has been used in trials studying the treatment of Osteoarthritis, Osteoarthritis, Hip, Osteoarthritis, Knee, Localized Primary Osteoarthritis of Hip, and Localized Primary Osteoarthritis of Knee.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 361.39
Monoisotopic: 361.078407336
Chemical Formula
C18H16FNO4S
Synonyms
  • Polmacoxib
External IDs
  • CG-100649
  • CG100649

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
Not Available
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.
DrugInteraction
AbciximabThe risk or severity of bleeding and hemorrhage can be increased when Polmacoxib is combined with Abciximab.
AcebutololPolmacoxib may decrease the antihypertensive activities of Acebutolol.
AceclofenacThe risk or severity of adverse effects can be increased when Aceclofenac is combined with Polmacoxib.
AcemetacinThe risk or severity of adverse effects can be increased when Polmacoxib is combined with Acemetacin.
AcenocoumarolThe risk or severity of bleeding and hemorrhage can be increased when Polmacoxib is combined with Acenocoumarol.
Food Interactions
Not Available

Categories

ATC Codes
M01AH07 — Polmacoxib
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Stilbenes
Sub Class
Not Available
Direct Parent
Stilbenes
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Fluorobenzenes / Organosulfonamides / Furanones / Aryl fluorides / Vinylogous esters / Aminosulfonyl compounds / Cyclic ketones / Oxacyclic compounds
show 4 more
Substituents
3-furanone / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group / Cyclic ketone
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
IJ34D6YPAO
CAS number
301692-76-2
InChI Key
IJWPAFMIFNSIGD-UHFFFAOYSA-N
InChI
InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
IUPAC Name
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl]benzene-1-sulfonamide
SMILES
CC1(C)OC(=C(C1=O)C1=CC=CC(F)=C1)C1=CC=C(C=C1)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
9841854
PubChem Substance
347828645
ChemSpider
8017569
ChEMBL
CHEMBL166863
ZINC
ZINC000000589683
PDBe Ligand
949
Wikipedia
Polmacoxib
PDB Entries
5gmm / 5gmn

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentLocalized Primary Osteoarthritis of Hip / Localized Primary Osteoarthritis of Knee1
2CompletedTreatmentOsteoarthritis (OA)1
2Unknown StatusTreatmentOsteoarthritis in the Hip Joint / Osteoarthritis of the Knee1
1CompletedTreatmentHealthy Volunteers (HV)4
1TerminatedTreatmentHealthy Volunteers (HV)1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00269 mg/mLALOGPS
logP3.16ALOGPS
logP2.94Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.09Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area86.46 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity92.73 m3·mol-1Chemaxon
Polarizability35.46 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0fac-5796000000-8fc33d87e2085b2a0cda
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-45375e3dfc3e8f19135f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-418299a5353dd47062b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0119000000-8da06ecac983fe451bd1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-875cfff83dd3b1888110
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-2942000000-d61df7df5bced686d431
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05r0-9744000000-e949b2aa51f2ce846a95
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]-189.69997
predicted
DeepCCS 1.0 (2019)
[M+H]+192.05797
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.87434
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:14 / Updated at February 21, 2021 18:53