Details of the Drug

General Information of Drug (ID: DMVKZ5I)

Drug Name
GW9508
Synonyms GW-9508; GW 9508
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): 0 Molecular Weight (mw) 347.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H21NO3
IUPAC Name
3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid
Canonical SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O
InChI
InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)
InChIKey
DGENZVKCTGIDRZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11595431
ChEBI ID
CHEBI:93259
CAS Number
885101-89-3
TTD ID
D08ZYC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Free fatty acid receptor 1 (GPR40) TTB8FUC FFAR1_HUMAN Agonist [2]
G-protein coupled receptor 120 (GPR120) TT08JVB FFAR4_HUMAN Agonist [3]
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
Free fatty acid receptor 1 (GPR40) DTT FFAR1 6.14E-01 -0.08 -1.33
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: 1050).
2 Pharmacological regulation of insulin secretion in MIN6 cells through the fatty acid receptor GPR40: identification of agonist and antagonist small... Br J Pharmacol. 2006 Jul;148(5):619-28.
3 Free fatty acid receptors and drug discovery. Biol Pharm Bull. 2008 Oct;31(10):1847-51.