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]
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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

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]

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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.