Details of the Drug

General Information of Drug (ID: DMJ4KQS)

Drug Name
GW-406381
Synonyms GW 406381; GW406381; 8-(4-ethoxyphenyl)-7-(4-methylsulfonylphenyl)-1,2,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene
Indication
Disease Entry ICD 11 Status REF
Neuropathic pain 8E43.0 Discontinued in Phase 3 [1]
Osteoarthritis FA00-FA05 Discontinued in Phase 3 [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 393.5
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H19N3O3S
IUPAC Name
2-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine
Canonical SMILES
CCOC1=CC=C(C=C1)C2=NN3C(=C2C4=CC=C(C=C4)S(=O)(=O)C)C=CC=N3
InChI
InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3
InChIKey
NXMZBNYLCVTRGB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9832687
CAS Number
221148-46-5
DrugBank ID
DB12009
TTD ID
D00RSK
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
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Neuropathic pain
ICD Disease Classification 8E43.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 2.08E-01 1.68E-03 0.03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.