Details of the Drug

General Information of Drug (ID: DMGKEO5)

Drug Name
GW0742X
Synonyms GW0742; GW-0742X
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 471.5
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C21H17F4NO3S2
IUPAC Name
2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
Canonical SMILES
CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)C(F)(F)F)F)C)OCC(=O)O
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)
InChIKey
HWVNEWGKWRGSRK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9934458
ChEBI ID
CHEBI:79991
CAS Number
317318-84-6
TTD ID
D0K1TQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Peroxisome proliferator-activated receptor delta (PPARD) TT2JWF6 PPARD_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Angiopoietin-related protein 4 (ANGPTL4) OTQL5SPX ANGL4_HUMAN Gene/Protein Processing [3]
Nitric oxide synthase 3 (NOS3) OTLDT7NR NOS3_HUMAN Post-Translational Modifications [4]
Perilipin-2 (PLIN2) OTRXJ9UN PLIN2_HUMAN Gene/Protein Processing [3]
RAC-alpha serine/threonine-protein kinase (AKT1) OT8H2YY7 AKT1_HUMAN Post-Translational Modifications [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Peroxisome proliferator-activated receptor delta (PPARD) DTT PPARD 3.78E-01 9.87E-03 0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2686).
2 Novel selective small molecule agonists for peroxisome proliferator-activated receptor delta (PPARdelta)--synthesis and biological activity. Bioorg Med Chem Lett. 2003 May 5;13(9):1517-21.
3 Regulation of peroxisome proliferator-activated receptor-beta/delta by the APC/beta-CATENIN pathway and nonsteroidal antiinflammatory drugs. Mol Carcinog. 2009 Oct;48(10):942-52. doi: 10.1002/mc.20546.
4 Endothelium-dependent vasodilator effects of peroxisome proliferator-activated receptor beta agonists via the phosphatidyl-inositol-3 kinase-Akt pathway. J Pharmacol Exp Ther. 2010 Feb;332(2):554-61. doi: 10.1124/jpet.109.159806. Epub 2009 Nov 11.