Details of the Drug

General Information of Drug (ID: DM19NAI)

Drug Name
Alpha-Sulfanylpropylphosphonic acid
Synonyms SCHEMBL2530501
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) 156.14
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C3H9O3PS
IUPAC Name
1-sulfanylpropylphosphonic acid
Canonical SMILES
CCC(P(=O)(O)O)S
InChI
InChI=1S/C3H9O3PS/c1-2-3(8)7(4,5)6/h3,8H,2H2,1H3,(H2,4,5,6)
InChIKey
PMCCSSODVYHTNA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46855908
TTD ID
D03JFU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Staphylococcus Beta-lactamase (Stap-coc blaZ) TTHI19T BLAC_STAAU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Mercaptophosphonate compounds as broad-spectrum inhibitors of the metallo-beta-lactamases. J Med Chem. 2010 Jul 8;53(13):4862-76.