Details of the Drug

General Information of Drug (ID: DM2ZCTW)

Drug Name
PMID25991433-Compound-E5
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 560.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C25H19F3N4O6S
IUPAC Name
methyl 4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]-7-(trifluoromethyl)-1,8-naphthyridine-2-carboxylate
Canonical SMILES
COC(=O)C1=C(C(=O)C2=C(N1C3=CC=CC=C3)N=C(C=C2)C(F)(F)F)CNC(=O)C4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C25H19F3N4O6S/c1-38-24(35)20-18(13-30-23(34)14-7-9-16(10-8-14)39(29,36)37)21(33)17-11-12-19(25(26,27)28)31-22(17)32(20)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,30,34)(H2,29,36,37)
InChIKey
HRBSYTKTEPLYNB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71208512
TTD ID
D06WAW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Stress-activated protein kinase JNK1 (JNK1) TT0K6EO MK08_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
Stress-activated protein kinase JNK1 (JNK1) DTT MAPK8 1.48E-07 1.2 2.27
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.