Details of the Drug

General Information of Drug (ID: DMZLGQV)

Drug Name
AZD2624
Synonyms
Pavinetant; AZD-2624; MLE4901; 941690-55-7; UNII-3U471ZVC5K; 3U471ZVC5K; AZ124752520; pavinetantum; Pavinetant [USAN]; SCHEMBL3587478; GTPL5775; CHEMBL3545233; CHEBI:140478; QYTBBBAHNIWFOD-NRFANRHFSA-N; BDBM50180193; AKOS032946112; DB11692; CS-7979; 4-Quinolinecarboxamide, 3-((methylsulfonyl)amino)-2-phenyl-N-((1S)-1-phenylpropyl)-; HY-14432; KB-74807; 3-methanesulfonamido-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide; 3-[(methanesulfonyl)amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
Indication
Disease Entry ICD 11 Status REF
Multiple sclerosis 8A40 Phase 2 [1]
Schizophrenia 6A20 Discontinued in Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 459.6
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H25N3O3S
IUPAC Name
3-(methanesulfonamido)-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)NS(=O)(=O)C
InChI
InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
InChIKey
QYTBBBAHNIWFOD-NRFANRHFSA-N
Cross-matching ID
PubChem CID
23649245
ChEBI ID
CHEMBL3545233
CAS Number
941690-55-7
UNII
3U471ZVC5K
DrugBank ID
DB11692
TTD ID
D02IWC
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
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 Modulator [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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800038259)
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: 5775).
3 The selective neurokinin 3 antagonist AZD2624 does not improve symptoms or cognition in schizophrenia: a proof-of-principle study.J Clin Psychopharmacol.2014 Apr;34(2):199-204.