CHEBI:73791 - GW 501516 sulfone

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ChEBI Name GW 501516 sulfone ChEBI ID CHEBI:73791 Definition A sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfone in sports drugs testing can be used to prove GW 501516 doping. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C21H18F3NO5S2 Net Charge 0 Average Mass 485.49700 Monoisotopic Mass 485.05785 InChI InChI=1S/C21H18F3NO5S2/c1-12-9-16(7-8-17(12)30-10-19(26)27)32(28,29)11-18-13(2)25-20(31-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) InChIKey FGSAXXBOZZGAEJ-UHFFFAOYSA-N SMILES Cc1cc(ccc1OCC(O)=O)S(=O)(=O)Cc1sc(nc1C)-c1ccc(cc1)C(F)(F)F Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) View more via ChEBI Ontology ChEBI Ontology Outgoing GW 501516 sulfone (CHEBI:73791) has functional parent GW 501516 (CHEBI:73726) GW 501516 sulfone (CHEBI:73791) has functional parent GW 501516 sulfoxide (CHEBI:73790) GW 501516 sulfone (CHEBI:73791) is a 1,3-thiazoles (CHEBI:38418) GW 501516 sulfone (CHEBI:73791) is a aromatic ether (CHEBI:35618) GW 501516 sulfone (CHEBI:73791) is a monocarboxylic acid (CHEBI:25384) GW 501516 sulfone (CHEBI:73791) is a organofluorine compound (CHEBI:37143) GW 501516 sulfone (CHEBI:73791) is a sulfone (CHEBI:35850) IUPAC Name {2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfonyl]phenoxy}acetic acid Synonyms Sources Endurobol sulfone ChEBI GW 1516 sulfone ChEBI GW 501,516 sulfone ChEBI GW-1516 sulfone ChEBI GW-501,516 sulfone ChEBI GW-501516 sulfone ChEBI GW1516 sulfone ChEBI GW501,516 sulfone ChEBI Registry Number Type Source 14259911 Reaxys Registry Number Reaxys Citations Types Sources 19946680 PubMed citation Europe PMC 23100242 PubMed citation Europe PMC Last Modified 24 May 2013