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]
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
ChEBI ID
CHEMBL448246
TTD ID
D0V9GS
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-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]
Molecular Interaction Atlas (MIA) 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.