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
Logarithm of the Partition Coefficient (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
PubChem CID
5497124
ChEBI ID
CHEMBL93087
CAS Number
95167-41-2
TTD ID
D06JPQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.