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]
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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

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]

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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.