Details of the Drug

General Information of Drug (ID: DMOWULJ)

• Drug Name: PMID25991433-Compound-J6
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 588.7
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C32H28N8O2S
  IUPAC Name: N-[4-[[4-[(Z)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
  Canonical SMILES: CN(C)C/C=C/C(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)/C(=C/4\\NC5=CC=CC=C5S4)/C#N
  InChI: InChI=1S/C32H28N8O2S/c1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31/h3-17,19,38H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39)/b11-6+,31-25+
  InChIKey: HOHLJRLTAVJARA-KCBYSLGISA-N
• Cross-matching ID:
  PubChem CID: 57340690
  TTD ID: D04JVY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mitogen-activated protein kinase (MAPK)	TTVOE6D	NOUNIPROTAC	Inhibitor	[1]

References

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