Details of the Drug

General Information of Drug (ID: DMG2JEK)

• Drug Name: PMID25468267-Compound-47
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 505.6
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C28H31N3O6
  IUPAC Name: methyl (E)-4-[hydroxy-[4-[[4-(naphthalen-1-ylcarbamoyloxymethyl)phenyl]methylamino]butyl]amino]-4-oxobut-2-enoate
  Canonical SMILES: COC(=O)/C=C/C(=O)N(CCCCNCC1=CC=C(C=C1)COC(=O)NC2=CC=CC3=CC=CC=C32)O
  InChI: InChI=1S/C28H31N3O6/c1-36-27(33)16-15-26(32)31(35)18-5-4-17-29-19-21-11-13-22(14-12-21)20-37-28(34)30-25-10-6-8-23-7-2-3-9-24(23)25/h2-3,6-16,29,35H,4-5,17-20H2,1H3,(H,30,34)/b16-15+
  InChIKey: MUJOCHRZXRZONW-FOCLMDBBSA-N
• Cross-matching ID:
  PubChem CID: 53392493
  ChEBI ID: CHEBI:95078
  TTD ID: D0L5RA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lysine-specific demethylase 4C (KDM4C)	TTV8CRH	KDM4C_HUMAN	Inhibitor	[1]

References

• [1] KDM4 histone demethylase inhibitors for anti-cancer agents: a patent review.Expert Opin Ther Pat. 2015 Feb;25(2):135-44.