Details of the Drug

General Information of Drug (ID: DMSJBEH)

Drug Name
2,4,5-Triarylimidazole analogue
Synonyms CHEMBL16925; 2,4,5-Triarylimidazole analogue; SCHEMBL5137478; JVMAHSCWJIZBJE-UHFFFAOYSA-N; BDBM50284516; N-Hydroxy-N-[1-[4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]phenyl]ethyl]urea
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 417.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H20FN5O2
IUPAC Name
1-[1-[4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]ethyl]-1-hydroxyurea
Canonical SMILES
CC(C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)N(C(=O)N)O
InChI
InChI=1S/C23H20FN5O2/c1-14(29(31)23(25)30)15-2-4-18(5-3-15)22-27-20(16-6-8-19(24)9-7-16)21(28-22)17-10-12-26-13-11-17/h2-14,31H,1H3,(H2,25,30)(H,27,28)
InChIKey
JVMAHSCWJIZBJE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
18771543
TTD ID
D08IRN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LOX-5 messenger RNA (ALOX5 mRNA) TTSJ6Q4 LOX5_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
LOX-5 messenger RNA (ALOX5 mRNA) DTT ALOX5 9.43E-03 0.14 0.28
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 2,4,5- triarylimidazole inhibitors of IL-1 biosynthesis, Bioorg. Med. Chem. Lett. 5(11):1171-1176 (1995).