GW 501516 sulfoxide (CHEBI:73790)

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ChEBI Name	GW 501516 sulfoxide

ChEBI ID	CHEBI:73790

Definition	A sulfoxide 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 sulfoxide 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

Formula

C21H18F3NO4S2

Net Charge

Average Mass

469.49700

Monoisotopic Mass

469.06293

InChI

InChI=1S/C21H18F3NO4S2/c1-12-9-16(7-8-17(12)29-10-19(26)27)31(28)11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

InChIKey

HIAJAADVHQENJP-UHFFFAOYSA-N

SMILES

Cc1cc(ccc1OCC(O)=O)S(=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 )

ChEBI Ontology
Outgoing	GW 501516 sulfoxide (CHEBI:73790) has functional parent GW 501516 (CHEBI:73726) GW 501516 sulfoxide (CHEBI:73790) is a 1,3-thiazoles (CHEBI:38418) GW 501516 sulfoxide (CHEBI:73790) is a aromatic ether (CHEBI:35618) GW 501516 sulfoxide (CHEBI:73790) is a monocarboxylic acid (CHEBI:25384) GW 501516 sulfoxide (CHEBI:73790) is a organofluorine compound (CHEBI:37143) GW 501516 sulfoxide (CHEBI:73790) is a sulfoxide (CHEBI:22063)

Incoming	GW 501516 sulfone (CHEBI:73791) has functional parent GW 501516 sulfoxide (CHEBI:73790)

IUPAC Name

{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfinyl]phenoxy}acetic acid

Last Modified

24 May 2013