Details of the Drug

General Information of Drug (ID: DMMIWHV)

Drug Name
GSK494581A
Synonyms GSK494581A; GTPL5562; SCHEMBL4940960; CHEMBL3746420
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) 514.6
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H28F2N2O4S
IUPAC Name
[4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
Canonical SMILES
CC(C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)S(=O)(=O)C)C4=CC=C(C=C4)F)F)OC
InChI
InChI=1S/C27H28F2N2O4S/c1-18(35-2)20-6-11-26(25(29)16-20)30-12-14-31(15-13-30)27(32)24-17-22(36(3,33)34)9-10-23(24)19-4-7-21(28)8-5-19/h4-11,16-18H,12-15H2,1-3H3
InChIKey
JQXZHDOSMUZLML-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11855860
ChEBI ID
CHEMBL3746420
TTD ID
D0Z0KY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
G-protein coupled receptor 55 (GPR55) TTNET8J GPR55_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 5562).
2 Pharmacology of GPR55 in yeast and identification of GSK494581A as a mixed-activity glycine transporter subtype 1 inhibitor and GPR55 agonist. J Pharmacol Exp Ther. 2011 Apr;337(1):236-46.