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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.