Details of the Drug

General Information of Drug (ID: DMJ4FGZ)

Drug Name
CGS-26529
Synonyms CGS-265529
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 449.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H24FN3O4
IUPAC Name
1-[2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea
Canonical SMILES
C1CN(C(=O)C2=C1C=C(C=C2)OCCN(C(=O)N)O)CC3=CC=C(C=C3)C4=CC=C(C=C4)F
InChI
InChI=1S/C25H24FN3O4/c26-21-7-5-19(6-8-21)18-3-1-17(2-4-18)16-28-12-11-20-15-22(9-10-23(20)24(28)30)33-14-13-29(32)25(27)31/h1-10,15,32H,11-14,16H2,(H2,27,31)
InChIKey
QFDRKYCYRMSXMS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9803758
TTD ID
D02QGM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase (5-LOX) TT2J34L LOX5_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Inflammation
ICD Disease Classification 1A00-CA43.1
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 4.15E-01 -0.06 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005833)
2 CGS 26529: the biological profile of a novel, orally active 5-lipoxygenase inhibitor with an extended duration of action. Inflamm Res. 1995 Aug;44 Suppl 2:S147-8.