Details of the Drug

General Information of Drug (ID: DMFJ3VC)

Drug Name

DY131

Synonyms

DY-131; GSK9089

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)

311.4

Topological Polar Surface Area (xlogp)

3.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H21N3O2
IUPAC Name: N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide
Canonical SMILES: CCN(CC)C1=CC=C(C=C1)/C=N/NC(=O)C2=CC=C(C=C2)O
InChI: InChI=1S/C18H21N3O2/c1-3-21(4-2)16-9-5-14(6-10-16)13-19-20-18(23)15-7-11-17(22)12-8-15/h5-13,22H,3-4H2,1-2H3,(H,20,23)/b19-13+
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-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-beta (ESRRB)	TTKF0XS	ERR2_HUMAN	Agonist	[2]
Estrogen-related receptor-gamma (ESRRG)	TT9ZRHB	ERR3_HUMAN	Agonist	[3]

------------------------------------------------------------------------------------

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: 2834).
2	Identification of an agonist ligand for estrogen-related receptors ERRbeta/gamma. Bioorg Med Chem Lett. 2005 Mar 1;15(5):1311-3.
3	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.
4	Flavone and isoflavone phytoestrogens are agonists of estrogen-related receptors. Mol Cancer Res. 2003 Nov;1(13):981-91.