Details of the Drug

General Information of Drug (ID: DMHUMP9)

Drug Name

GSK4716

Synonyms

GSK 4716; GSK-4716

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)

282.34

Topological Polar Surface Area (xlogp)

3.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H18N2O2
IUPAC Name: 4-hydroxy-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide
Canonical SMILES: CC(C)C1=CC=C(C=C1)/C=N/NC(=O)C2=CC=C(C=C2)O
InChI: InChI=1S/C17H18N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-12,20H,1-2H3,(H,19,21)/b18-11+
InChIKey: IKPPIUNQWSRCOZ-WOJGMQOQSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen-related receptor-gamma (ESRRG)	TT9ZRHB	ERR3_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: 2835).
2	Identification and structure-activity relationship of phenolic acyl hydrazones as selective agonists for the estrogen-related orphan nuclear receptors ERRbeta and ERRgamma. J Med Chem. 2005 May 5;48(9):3107-9.
3	Flavone and isoflavone phytoestrogens are agonists of estrogen-related receptors. Mol Cancer Res. 2003 Nov;1(13):981-91.