Details of the Drug

General Information of Drug (ID: DM62XNE)

• Drug Name: PMID25991433-Compound-E3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 563
  Logarithm of the Partition Coefficient (xlogp); 5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C32H23ClN4O4
  IUPAC Name: 1-benzyl-N-[[7-chloro-2-(1,3-oxazol-2-yl)-4-oxo-1-phenylquinolin-3-yl]methyl]-2-oxopyridine-4-carboxamide
  Canonical SMILES: C1=CC=C(C=C1)CN2C=CC(=CC2=O)C(=O)NCC3=C(N(C4=C(C3=O)C=CC(=C4)Cl)C5=CC=CC=C5)C6=NC=CO6
  InChI: InChI=1S/C32H23ClN4O4/c33-23-11-12-25-27(18-23)37(24-9-5-2-6-10-24)29(32-34-14-16-41-32)26(30(25)39)19-35-31(40)22-13-15-36(28(38)17-22)20-21-7-3-1-4-8-21/h1-18H,19-20H2,(H,35,40)
  InChIKey: CDEQUNLOBIAUNN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 71217329
  TTD ID: D0Y4HR

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 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

References

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