Tilmacoxib (CHEM020670)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 07:18:43 UTC
Update Date2016-11-09 01:16:15 UTC
Accession NumberCHEM020670
Identification
Common NameTilmacoxib
ClassSmall Molecule
DescriptionA member of the class of 1,3-oxazoles that is that is 1,3-oxazole which is substituted at positions 2, 4 and 5 by methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl groups, respectively.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(4-Cyclohexyl-2-methyloxazol-5-yl)-2-fluorobenzenesulfonamideChEBI
5-Ethoxymethyl-7-fluoro-3-oxo-1,2,3,5-tetrahydrobenzo(4,5)imidazo(1,2a)pyridine-4-N-(2-fluorophenyl)carboxamideChEBI
JTE-522ChEBI
JTP-19605ChEBI
RWJ-57504ChEBI
TilmacoxibumChEBI
4-(4-Cyclohexyl-2-methyloxazol-5-yl)-2-fluorobenzenesulphonamideGenerator
4-(4-Cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzenesulphonamideGenerator
JTE 522MeSH
Chemical FormulaC16H19FN2O3S
Average Molecular Mass338.400 g/mol
Monoisotopic Mass338.110 g/mol
CAS Registry Number180200-68-4
IUPAC Name4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzene-1-sulfonamide
Traditional Nametilmacoxib
SMILESCC1=NC(C2CCCCC2)=C(O1)C1=CC(F)=C(C=C1)S(N)(=O)=O
InChI IdentifierInChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)
InChI KeyMIMJSJSRRDZIPW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxazoles
Direct ParentPhenyl-1,3-oxazoles
Alternative Parents
Substituents
  • Phenyl-1,3-oxazole
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • 2,4,5-trisubstituted 1,3-oxazole
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Organosulfonic acid amide
  • Benzenoid
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Oxacycle
  • Azacycle
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP3.74ALOGPS
logP2.6ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.55ChemAxon
pKa (Strongest Basic)1.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.19 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity84.39 m³·mol⁻¹ChemAxon
Polarizability34.58 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052b-1093000000-6c8ae3814c08eb83967cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-a4c23dadcdf4455a4a57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1098000000-742e57f5036d52fc72caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9561000000-2f307843cf7590757590Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1049000000-990e5a4fa460265a2574Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004r-9245000000-5ae53b7ad4758e9f7434Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-14cb6fe73b4e7a7629a9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0259094
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTilmacoxib
Chemspider ID140082
ChEBI ID73041
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10807499
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11092987
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=12445023
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=12891558
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=16622748
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=17914586
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20389170
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=20434301
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=9427067
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=9869271