Details of the Drug

General Information of Drug (ID: DMRVA94)

Drug Name
2-benzyl-N1-hydroxy-N3-(4-phenylbutyl)malonamide
Synonyms CHEMBL220996; 2-benzyl-N1-hydroxy-N3-(4-phenylbutyl)malonamide; BDBM50197497
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H24N2O3
IUPAC Name
2-benzyl-N-hydroxy-N'-(4-phenylbutyl)propanediamide
Canonical SMILES
C1=CC=C(C=C1)CCCCNC(=O)C(CC2=CC=CC=C2)C(=O)NO
InChI
InChI=1S/C20H24N2O3/c23-19(21-14-8-7-11-16-9-3-1-4-10-16)18(20(24)22-25)15-17-12-5-2-6-13-17/h1-6,9-10,12-13,18,25H,7-8,11,14-15H2,(H,21,23)(H,22,24)
InChIKey
WBIXUIDQAJRMSZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16115012
TTD ID
D0YO0R

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aminopeptidase N (ANPEP) TTPHMWB AMPN_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Aminopeptidase N (ANPEP) DTT ANPEP 8.84E-07 -0.3 -0.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel selective inhibitors of the zinc plasmodial aminopeptidase PfA-M1 as potential antimalarial agents. J Med Chem. 2007 Mar 22;50(6):1322-34.