Details of the Drug

General Information of Drug (ID: DMEVARK)

Drug Name
GSK561679
Synonyms
VERUCERFONT; 885220-61-1; GSK561679; GSK561679A; UNII-X60608B091; GSK 561679A; NBI-77860; X60608B091; GSK561679;3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine; NBI 77860; Verucerfont [USAN:INN]; GSK 561679; GSK-561679; Verucerfont (USAN/INN); Verucerfont,GSK561679; SCHEMBL205309; CHEMBL1287935; EX-A1718; BDBM50417503; ZINC34661169; SB17107; CS-8099; DB12512; KB-77609; HY-14875; AC-30339; D09695
Indication
Disease Entry ICD 11 Status REF
Alcohol dependence 6C40.2 Phase 2 [1]
Major depressive disorder 6A70.3 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 406.5
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H26N6O2
IUPAC Name
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
Canonical SMILES
CC[C@@H](C1=NC(=NO1)C)NC2=CC(=NC3=C(C(=NN23)C)C4=C(C=C(C=C4)OC)C)C
InChI
InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1
InChIKey
VKHVAUKFLBBZFJ-SFHVURJKSA-N
Cross-matching ID
PubChem CID
11596613
CAS Number
885220-61-1
DrugBank ID
DB12512
TTD ID
D0ZC0M
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
Corticotropin-releasing factor receptor 1 (CRHR1) TT7EFHR CRFR1_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 Alcohol dependence
ICD Disease Classification 6C40.2
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Corticotropin-releasing factor receptor 1 (CRHR1) DTT CRHR1 8.26E-01 0.04 0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01187511) Effects of Corticotropin-Releasing Hormone Receptor 1 (CRH1) Antagonism on Stress-Induced Craving in Alcoholic Women With High Anxiety. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).