Details of the Drug

General Information of Drug (ID: DMMNEJB)

Drug Name
PF-454583
Synonyms PF-4926965; Opioid receptor-like 1 (ORL1) antagonists (Alzheimer's disease), Pfizer
Indication
Disease Entry ICD 11 Status REF
Major depressive disorder 6A70.3 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 420.9
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H26ClFN4O2
IUPAC Name
2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide
Canonical SMILES
CN(C)C(=O)C(CN1CCC2(CC1)C3=C(CO2)C=CC(=C3)F)CN4C=C(C=N4)Cl
InChI
InChI=1S/C21H26ClFN4O2/c1-25(2)20(28)16(12-27-13-17(22)10-24-27)11-26-7-5-21(6-8-26)19-9-18(23)4-3-15(19)14-29-21/h3-4,9-10,13,16H,5-8,11-12,14H2,1-2H3
InChIKey
BVXVLXUGXQOMEP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11690306
TTD ID
D0L1BS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nociceptin receptor (OPRL1) TTNT7K8 OPRX_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 06 Mental, behavioural or neurodevelopmental disorder
Disease Class ICD-11: 6A20 Schizophrenia
The Studied Tissue Pre-frontal cortex
The Studied Disease Major depressive disorder [ICD-11:6A20]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Nociceptin receptor (OPRL1) DTT OPRL1 1.75E-01 0.05 0.25
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: 320).