Details of the Drug

General Information of Drug (ID: DM201Q7)

Drug Name
SB 239063
Synonyms
SB 239063; 193551-21-2; SB239063; SB-239063; UNII-HII3DC8CPI; HII3DC8CPI; CHEMBL97162; trans-1-(4-hydroxycyclohexyl)-4-(4-fluorophenyl)-5-(2-methoxypyridimidin-4-yl)imidazole; CHEBI:90681; TRANS-1-(4-HYDROXYCYCLOHEXYL)-4-(4-FLUOROPHENYL)-5-(2-METHOXYPYRIMIDIN-4-YL) IMIDAZOLE; trans-4-[4-(4-Fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl]cyclohexanol; 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Investigative [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 368.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H21FN4O2
IUPAC Name
4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol
Canonical SMILES
COC1=NC=CC(=N1)C2=C(N=CN2C3CCC(CC3)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3
InChIKey
ZQUSFAUAYSEREK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5166
ChEBI ID
CHEMBL256835
CAS Number
193551-21-2
TTD ID
D08LYB
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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 Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 SB-239063, a potent and selective inhibitor of p38 map kinase: preclinical pharmacokinetics and species-specific reversible isomerization. Pharm Res. 2001 Sep;18(9):1336-44.