Details of the Drug

General Information of Drug (ID: DMGI0YV)

Drug Name

4-amino-3-(4-(hexyloxy)phenyl)-4-oxobutanoic acid

Synonyms

CHEMBL448246; 3-(4-Hexyloxy-phenyl)-succinamic acid; AC1LCKXS; SMR000008837; MLS000073581; 4-amino-3-(4-(hexyloxy)phenyl)-4-oxobutanoic acid; cid_651854; HMS2162F22; HMS3313H20; BDBM50247490; AKOS000505159; AKOS030483668; BAS 00404306; 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid; SR-01000514729

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)

293.36

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H23NO4
IUPAC Name: 4-amino-3-(4-hexoxyphenyl)-4-oxobutanoic acid
Canonical SMILES: CCCCCCOC1=CC=C(C=C1)C(CC(=O)O)C(=O)N
InChI: InChI=1S/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(17)20)11-15(18)19/h6-9,14H,2-5,10-11H2,1H3,(H2,17,20)(H,18,19)
InChIKey: RRXQHLQCQYPPMF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 651854
TTD ID: D0V9GS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-13 (MMP-13)	TTHY57M	MMP13_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-8 (MMP-8)	TTGA1IV	MMP8_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-9 (MMP-9)	TT6X50U	MMP9_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Ranking the selectivity of PubChem screening hits by activity-based protein profiling: MMP13 as a case study. Bioorg Med Chem. 2009 Feb 1;17(3):1101-8.