Details of the Drug

General Information of Drug (ID: DMI5EPB)

Drug Name

DUP-734

Synonyms

1-(Cyclopropylmethyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperidine hydrobromide

Indication

Disease Entry	ICD 11	Status	REF
Psychotic disorder	6A20-6A25	Discontinued in Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

356.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

5

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C17H23BrFNO
IUPAC Name: 2-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(4-fluorophenyl)ethanone;hydrobromide
Canonical SMILES: C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)F.Br
InChI: InChI=1S/C17H22FNO.BrH/c18-16-5-3-15(4-6-16)17(20)11-13-7-9-19(10-8-13)12-14-1-2-14;/h3-6,13-14H,1-2,7-12H2;1H
InChIKey: QLZIAKMYJFJBKA-UHFFFAOYSA-N

Cross-matching ID

Drug-Molecule Activity Atlas (DMA)^NEW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Modulator	[2]
Opioid receptor sigma 1 (OPRS1)	TT5TPI6	SGMR1_HUMAN	Modulator	[2]

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Psychotic disorder

ICD Disease Classification

6A20-6A25

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor sigma 1 (OPRS1)	DTT	SIGMAR1	2.77E-06	-0.12	-0.62

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001777)
2	Piperidinyltetralin sigma ligands. J Med Chem. 1994 Feb 4;37(3):364-70.