Details of the Drug

General Information of Drug (ID: DMKWFVP)

Drug Name
PMID25991433-Compound-E1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 490.9
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C27H23ClN2O5
IUPAC Name
methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
Canonical SMILES
COC(=O)C1=C(C(=O)C2=C(N1C3=CC=CC=C3)C=C(C=C2)Cl)CC4=CC=C(C=C4)C(=O)NCCO
InChI
InChI=1S/C27H23ClN2O5/c1-35-27(34)24-22(15-17-7-9-18(10-8-17)26(33)29-13-14-31)25(32)21-12-11-19(28)16-23(21)30(24)20-5-3-2-4-6-20/h2-12,16,31H,13-15H2,1H3,(H,29,33)
InChIKey
STNCBMGTCZRJPA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25104303
TTD ID
D09QKG

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.