Details of the Drug

General Information of Drug (ID: DMELXBQ)

Drug Name
PG-530742
Synonyms PG 116800; PG 530742; PGE 530742; PGE 7113313; PG-116800
Indication
Disease Entry ICD 11 Status REF
Myocardial infarction BA41-BA43 Discontinued in Phase 2 [1]
Osteoarthritis FA00-FA05 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 501.6
Logarithm of the Partition Coefficient (xlogp) -0.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H27N3O7S
IUPAC Name
2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid
Canonical SMILES
COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O
InChI
InChI=1S/C24H27N3O7S/c1-33-20-9-5-18(6-10-20)23(28)25-19-7-11-21(12-8-19)35(31,32)26-22(24(29)30)4-2-3-13-27-14-16-34-17-15-27/h5-12,22,26H,4,13-17H2,1H3,(H,25,28)(H,29,30)
InChIKey
JAYVKNDQKXUNOJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9848869
CAS Number
291533-11-4
UNII
F94T42GL80
DrugBank ID
DB05495
TTD ID
D08ZKN
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-3 (MMP-3) TTUZ2L5 MMP3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Myocardial infarction
ICD Disease Classification BA41-BA43
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Matrix metalloproteinase-3 (MMP-3) DTT MMP3 2.22E-02 0.1 0.53
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective matrix metalloproteinase inhibition attenuates progression of left ventricular dysfunction and remodeling in dogs with chronic heart fail... Am J Physiol Heart Circ Physiol. 2006 Jun;290(6):H2522-7.