Details of the Drug

General Information of Drug (ID: DMAXRBI)

Drug Name
GW876008
Synonyms GW-876008
Indication
Disease Entry ICD 11 Status REF
Irritable bowel syndrome DD91.0 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 404.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H24N6O2
IUPAC Name
1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]imidazolidin-2-one
Canonical SMILES
CC1=CC(=C2CCN(C2=N1)C3=C(C=C(C=C3)OC)C)N4C=CC(=N4)N5CCNC5=O
InChI
InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)
InChIKey
JFHJGXQFESYQGY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11223423
CAS Number
786701-13-1
DrugBank ID
DB12910
TTD ID
D01KKE

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Irritable bowel syndrome
ICD Disease Classification DD91.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Corticotropin-releasing factor receptor 1 (CRHR1) DTT CRHR1 7.70E-01 -0.02 -0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel drugs and therapeutic targets for severe mood disorders. Neuropsychopharmacology. 2008 Aug;33(9):2080-92.