Details of the Drug

General Information of Drug (ID: DMNGDOM)

Drug Name
4-(4-Butoxy-phenyl)-N-hydroxy-4-oxo-butyramide
Synonyms CHEMBL197632; 4-(4-Butoxy-phenyl)-N-hydroxy-4-oxo-butyramide
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) 265.3
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H19NO4
IUPAC Name
4-(4-butoxyphenyl)-N-hydroxy-4-oxobutanamide
Canonical SMILES
CCCCOC1=CC=C(C=C1)C(=O)CCC(=O)NO
InChI
InChI=1S/C14H19NO4/c1-2-3-10-19-12-6-4-11(5-7-12)13(16)8-9-14(17)15-18/h4-7,18H,2-3,8-10H2,1H3,(H,15,17)
InChIKey
SFIUVAFWSBUQJK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44404521
ChEBI ID
CHEMBL197632
TTD ID
D0T4AN
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
Matrix metalloproteinase-1 (MMP-1) TTMX39J MMP1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Receptor flexibility in de novo ligand design and docking. J Med Chem. 2005 Oct 20;48(21):6585-96.