Details of the Drug

General Information of Drug (ID: DMQKZDT)

Drug Name
Talnetant
Synonyms
Talnetant [INN]; SB 223412; SB-223412; N-((S)-alpha-Ethylbenzyl)-3-hydroxy-2-phenylcinchoninamide;N-(alpha-Ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide; 3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide
Indication
Disease Entry ICD 11 Status REF
Schizophrenia 6A20 Phase 2 [1]
Irritable bowel syndrome DD91.0 Discontinued in Phase 2 [2]
Schizoaffective disorder 6A21 Discontinued in Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 382.5
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C25H22N2O2
IUPAC Name
3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
Canonical SMILES
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O
InChI
InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
InChIKey
BIAVGWDGIJKWRM-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
5311424
CAS Number
174636-32-9
DrugBank ID
DB06429
TTD ID
D0K5HI
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuromedin-K receptor (TACR3) TTBPGLU NK3R_HUMAN Antagonist [3]
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
Neuromedin-K receptor (TACR3) DTT TACR3 3.59E-01 0.04 0.12
Neuromedin-K receptor (TACR3) DTT TACR3 5.19E-01 -4.10E-03 -0.03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00300963) Effect Of Talnetant Versus Risperidone Versus Placebo On Psychotic Symptoms In Schizophrenic Patients in GlaxoSmithKline.
2 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: 2132).
3 Pharmacological characterization of senktide-induced tail whips. Neuropharmacology. 2010 Jan;58(1):259-67.