Details of the Drug

General Information of Drug (ID: DMMGK2B)

Drug Name

4-Butoxy-N-hydroxycarbamoylmethyl-benzamide

Synonyms

CHEMBL371715; 4-Butoxy-N-hydroxycarbamoylmethyl-benzamide

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)

266.29

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H18N2O4
IUPAC Name: 4-butoxy-N-[2-(hydroxyamino)-2-oxoethyl]benzamide
Canonical SMILES: CCCCOC1=CC=C(C=C1)C(=O)NCC(=O)NO
InChI: InChI=1S/C13H18N2O4/c1-2-3-8-19-11-6-4-10(5-7-11)13(17)14-9-12(16)15-18/h4-7,18H,2-3,8-9H2,1H3,(H,14,17)(H,15,16)
InChIKey: BFVCLRFRELSADQ-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.