Details of the Drug

General Information of Drug (ID: DMSKCEH)

• Drug Name: PMID25468267-Compound-46
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 491.5
  Logarithm of the Partition Coefficient (xlogp); 0.8
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C27H29N3O6
  IUPAC Name: (E)-4-[hydroxy-[4-[[4-(naphthalen-1-ylcarbamoyloxymethyl)phenyl]methylamino]butyl]amino]-4-oxobut-2-enoic acid
  Canonical SMILES: C1=CC=C2C(=C1)C=CC=C2NC(=O)OCC3=CC=C(C=C3)CNCCCCN(C(=O)/C=C/C(=O)O)O
  InChI: InChI=1S/C27H29N3O6/c31-25(14-15-26(32)33)30(35)17-4-3-16-28-18-20-10-12-21(13-11-20)19-36-27(34)29-24-9-5-7-22-6-1-2-8-23(22)24/h1-2,5-15,28,35H,3-4,16-19H2,(H,29,34)(H,32,33)/b15-14+
  InChIKey: FOJNYQXAAPCEPX-CCEZHUSRSA-N
• Cross-matching ID:
  PubChem CID: 53392492
  TTD ID: D09NCT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lysine-specific demethylase 4A (KDM4A)	TTZHPB8	KDM4A_HUMAN	Inhibitor	[1]
Lysine-specific demethylase 4C (KDM4C)	TTV8CRH	KDM4C_HUMAN	Inhibitor	[1]
Lysine-specific demethylase 4E (KDM4E)	TTWAQBO	KDM4E_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.