Details of the Drug

General Information of Drug (ID: DMBJMZC)

Drug Name
GSK239512
Synonyms
720691-69-0; GSK-239512; 1-(6-((3-CYCLOBUTYL-2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPIN-7-YL)OXY)PYRIDIN-3-YL)PYRROLIDIN-2-ONE; GSK239512; UNII-4I7U5C459M; CHEMBL3092650; 4I7U5C459M; YFRBKEVUUCQYOW-UHFFFAOYSA-N; SCHEMBL167578; MolPort-035-776-189; ZINC3961802; BDBM50444496; AKOS025291102; SB16754; KS-0000063Q; AS-42474; AK171368; 2-Pyrrolidinone, 1-(6-((3-cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy)-3-pyridinyl)-; J3.497.402K
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Phase 2 [1]
Dementia 6D80-6D86 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 377.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H27N3O2
IUPAC Name
1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridin-3-yl]pyrrolidin-2-one
Canonical SMILES
C1CC(C1)N2CCC3=C(CC2)C=C(C=C3)OC4=NC=C(C=C4)N5CCCC5=O
InChI
InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2
InChIKey
YFRBKEVUUCQYOW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9976892
ChEBI ID
CHEMBL3092650
CAS Number
720691-69-0
TTD ID
D07YGH
VARIDT ID
DR00805
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alzheimer disease
ICD Disease Classification 8A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01772199) Study to Assess Whether GSK239512 Can Remyelinate Lesions in Subjects With Relapsing Remitting Multiple Sclerosis. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).