Details of the Drug

General Information of Drug (ID: DM1I0AN)

Drug Name

GSK575594A

Synonyms

SCHEMBL4938360; GTPL5561; CHEMBL3747673; DAPKZHQMEQRNPY-UHFFFAOYSA-N; ZINC86012924; GSK575594A, > 3-fluoro-4-(4-{[4'-fluoro-4-(methylsulfonyl)-2-biphenylyl]carbonyl}-1-piperazinyl)aniline

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): 0

Molecular Weight (mw)

471.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C24H23F2N3O3S
IUPAC Name: [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
Canonical SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)F)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)N)F
InChI: InChI=1S/C24H23F2N3O3S/c1-33(31,32)19-7-8-20(16-2-4-17(25)5-3-16)21(15-19)24(30)29-12-10-28(11-13-29)23-9-6-18(27)14-22(23)26/h2-9,14-15H,10-13,27H2,1H3
InChIKey: DAPKZHQMEQRNPY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 59822766
TTD ID: D0R1ZD

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)

MIA Detail

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: 5561).
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.