GW0742X   Click here for help

GtoPdb Ligand ID: 2686

Synonyms: GW-0742X | GW0742
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 112.96
Molecular weight 471.06
XLogP 5.14
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F
Isomeric SMILES OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F
InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
InChI Key HWVNEWGKWRGSRK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
Synonyms Click here for help
GW-0742X | GW0742
Database Links Click here for help
BindingDB Ligand 50127222
CAS Registry No. 317318-84-6 (source: Scifinder)
ChEMBL Ligand CHEMBL38508
GtoPdb PubChem SID 135650328
PubChem CID 9934458
RCSB PDB Ligand GW0
Search Google for chemical match using the InChIKey HWVNEWGKWRGSRK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HWVNEWGKWRGSRK
Search UniChem for chemical match using the InChIKey HWVNEWGKWRGSRK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HWVNEWGKWRGSRK
SynPHARM 6326 (in complex with Peroxisome proliferator-activated receptor-β/δ)
Wikipedia GW0742

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Tocris
GW 0742
Cat. No. 2229