Details of the Drug

General Information of Drug (ID: DMQGUMN)

• Drug Name: PMID25991433-Compound-J1
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 507.6
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C29H29N7O2
  IUPAC Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
  Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)/C=C/CN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4
  InChI: InChI=1S/C29H29N7O2/c1-20-8-11-24(18-26(20)35-29-31-16-14-25(34-29)22-6-4-15-30-19-22)33-28(38)21-9-12-23(13-10-21)32-27(37)7-5-17-36(2)3/h4-16,18-19H,17H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b7-5+
  InChIKey: YFRXAAWSVLQGDR-FNORWQNLSA-N
• Cross-matching ID:
  PubChem CID: 25123232
  TTD ID: D0PG5N

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.