Details of the Drug

General Information of Drug (ID: DMG8YE9)

Drug Name
LY288513
Synonyms
LY-288512; CHEMBL117281; (4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide; LY-262691; GTPL902; SCHEMBL8846984; ZINC538559; BDBM50092157; 3-Oxo-4,5-diphenyl-pyrazolidine-1-carboxylic acid (4-bromo-phenyl)-amide(LY288512); (4R,5S)-3-Oxo-4,5-diphenyl-pyrazolidine-1-carboxylic acid (4-bromo-phenyl)-amide
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 436.3
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H18BrN3O2
IUPAC Name
N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide
Canonical SMILES
C1=CC=C(C=C1)C2C(N(NC2=O)C(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4
InChI
InChI=1S/C22H18BrN3O2/c23-17-11-13-18(14-12-17)24-22(28)26-20(16-9-5-2-6-10-16)19(21(27)25-26)15-7-3-1-4-8-15/h1-14,19-20H,(H,24,28)(H,25,27)
InChIKey
LMUQHXHWJWQXSD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
132190
CAS Number
138932-35-1
TTD ID
D00UEG
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gastrin/cholecystokinin type B receptor (CCKBR) TTVFO0U GASR_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Gastrin/cholecystokinin type B receptor (CCKBR) DTT CCKBR 6.53E-01 1.00E-03 4.05E-03
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. (Ligand id: 902).
2 Behavioral and neurochemical study on the role of the brain cholecystokinin system in anxiety. Hokkaido Igaku Zasshi. 1998 Sep;73(5):463-73.