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CHEBI:73726 - GW 501516

ChEBI IDCHEBI:73726
ChEBI NameGW 501516
Stars
DefinitionAn aromatic ether that is phenoxyacetic acid in which the phenyl group is substituted at position 2 by a methyl group and at position 4 by a (1,3-thiazol-5-ylmethyl)sulfanediyl group, and in which the 1,3-thiazolyl group is substituted at positions 2 and 4 by p-trifluoromethylphenyl and methyl groups, respectively.
Last Modified25 February 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC21H18F3NO3S2
Net Charge0
Average Mass453.507
Monoisotopic Mass453.06802
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(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)
InChIKeyYDBLKRPLXZNVNB-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
PPARbeta/delta agonist  A PPAR modulator which activates the peroxisome proliferator-activated receptor-β/δ.
carcinogenic agent  A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
ChEBI Ontology
Outgoing Relation(s)
GW 501516 (CHEBI:73726) has role carcinogenic agent (CHEBI:50903)
GW 501516 (CHEBI:73726) has role PPARβ/δ agonist (CHEBI:73730)
GW 501516 (CHEBI:73726) is a 1,3-thiazoles (CHEBI:38418)
GW 501516 (CHEBI:73726) is a aromatic ether (CHEBI:35618)
GW 501516 (CHEBI:73726) is a aryl sulfide (CHEBI:35683)
GW 501516 (CHEBI:73726) is a monocarboxylic acid (CHEBI:25384)
GW 501516 (CHEBI:73726) is a organofluorine compound (CHEBI:37143)
Incoming Relation(s)
GW 501516 sulfone (CHEBI:73791) has functional parent GW 501516 (CHEBI:73726)
GW 501516 sulfoxide (CHEBI:73790) has functional parent GW 501516 (CHEBI:73726)
IUPAC Name 
{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid
Synonyms  Source
GW-501516ChemIDplus
GW501516ChemIDplus
UNII-7I2HA1NU22ChemIDplus
GW 501,516ChEBI
GW-501,516ChEBI
GW501,516ChEBI
Manual XrefsDatabases
GW_501516Wikipedia
LSM-5330LINCS
Registry NumbersSources
Reaxys:9440826Reaxys
CAS:317318-70-0ChemIDplus
Citations