Details of the Drug

General Information of Drug (ID: DMKUETX)

Drug Name
CGS 8515
Synonyms
114832-13-2; CGS-8515; Methyl 2-((3,4-dihydro-3,4-dioxo-1-naphthalenyl)amino)benzoate; Benzoic acid,2-[(3,4-dihydro-3,4-dioxo-1-naphthalenyl)amino]-, methyl ester; methyl 2-[(3,4-dioxonaphthalen-1-yl)amino]benzoate; AC1L4TWI; AC1Q5ZBK; cgs8515; ACMC-1C4N1; SCHEMBL3273068; CTK4A8934; DTXSID80150875; methyl 2-[(3,4-dioxo-3,4-dihydronaphthalen-1-yl)amino]benzoate; Benzoic acid, 2-((3,4-dihydro-3,4-dioxo-1-naphthalenyl)amino)-, methyl ester
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 307.3
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H13NO4
IUPAC Name
methyl 2-[(3,4-dioxonaphthalen-1-yl)amino]benzoate
Canonical SMILES
COC(=O)C1=CC=CC=C1NC2=CC(=O)C(=O)C3=CC=CC=C32
InChI
InChI=1S/C18H13NO4/c1-23-18(22)13-8-4-5-9-14(13)19-15-10-16(20)17(21)12-7-3-2-6-11(12)15/h2-10,19H,1H3
InChIKey
PEJZAKFAABRDEN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
163944
CAS Number
114832-13-2
TTD ID
D0QI8I

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

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 7.42E-01 -0.18 -0.25
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 1.25E-03 0.43 0.63
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Characterization of CGS 8515 as a selective 5-lipoxygenase inhibitor using in vitro and in vivo models. Biochim Biophys Acta. 1988 Apr 15;959(3):332-42.