GW501516   Click here for help

GtoPdb Ligand ID: 2687

Synonyms: GSK-516 | GW 501516 | GW-501516 | GW1516
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 453.07
XLogP 4.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
Isomeric SMILES OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
InChI InChI=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)
InChI Key YDBLKRPLXZNVNB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
Synonyms Click here for help
GSK-516 | GW 501516 | GW-501516 | GW1516
Database Links Click here for help
BindingDB Ligand 28661
CAS Registry No. 317318-70-0
ChEMBL Ligand CHEMBL38943
GtoPdb PubChem SID 135650336
PubChem CID 9803963
RCSB PDB Ligand 7T1
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Wikipedia GW_501516

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Tocris
GW 501516
Cat. No. 5674