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
PubChem CID
121967
CAS Number
135135-87-4
TTD ID
D0Z4QV

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.