Details of the Drug

General Information of Drug (ID: DMG2JEK)

Drug Name
PMID25468267-Compound-47
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#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
CHEMBL95078
TTD ID
D0L5RA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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