Details of the Drug

General Information of Drug (ID: DMQTR4I)

Drug Name
SSR-504734
Synonyms 2-chloro-N-[(R)-phenyl-(2-piperidyl)methyl]-3-(trifluoromethyl)benzamide Hydrochloride
Indication
Disease Entry ICD 11 Status REF
Schizophrenia 6A20 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 396.8
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H20ClF3N2O
IUPAC Name
2-chloro-N-[(S)-phenyl-[(2S)-piperidin-2-yl]methyl]-3-(trifluoromethyl)benzamide
Canonical SMILES
C1CCN[C@@H](C1)[C@H](C2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)C(F)(F)F)Cl
InChI
InChI=1S/C20H20ClF3N2O/c21-17-14(9-6-10-15(17)20(22,23)24)19(27)26-18(13-7-2-1-3-8-13)16-11-4-5-12-25-16/h1-3,6-10,16,18,25H,4-5,11-12H2,(H,26,27)/t16-,18-/m0/s1
InChIKey
MEZRZVWPLXVLSO-WMZOPIPTSA-N
Cross-matching ID
PubChem CID
9954540
CAS Number
742693-38-5
TTD ID
D06SBS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycine transporter GlyT-1 (SLC6A9) TTHJTF7 SC6A9_HUMAN Blocker [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 Schizophrenia [ICD-11:6A20]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glycine transporter GlyT-1 (SLC6A9) DTT SLC6A9 4.94E-01 -0.09 -0.34
Glycine transporter GlyT-1 (SLC6A9) DTT SLC6A9 1.64E-01 -0.03 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.