Details of the Drug

General Information of Drug (ID: DM6A08D)

Drug Name
WS-50030
Synonyms Dual dopamine D2 partial agonist/serotonin reuptake inhibitor (schizophrenia); Dual dopamine D2 partial agonist/serotonin reuptake inhibitor (schizophrenia), Pfizer/Solvay
Indication
Disease Entry ICD 11 Status REF
Schizophrenia 6A20 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 375.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H25N3O2
IUPAC Name
7-[4-[3-(3H-inden-1-yl)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
Canonical SMILES
C1CN(CCN1CCCC2=CCC3=CC=CC=C32)C4=CC=CC5=C4OC(=O)N5
InChI
InChI=1S/C23H25N3O2/c27-23-24-20-8-3-9-21(22(20)28-23)26-15-13-25(14-16-26)12-4-6-18-11-10-17-5-1-2-7-19(17)18/h1-3,5,7-9,11H,4,6,10,12-16H2,(H,24,27)
InChIKey
NBEGULJEDOLHOO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44540845
TTD ID
D0N6FZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Schizophrenia
ICD Disease Classification 6A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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. (Target id: 215).