General Information of Drug (ID: DMWB07I)

Drug Name
Alpha-Sulfanylbenzylphosphonic acid
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) 204.19
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
C7H9O3PS
IUPAC Name
[phenyl(sulfanyl)methyl]phosphonic acid
Canonical SMILES
C1=CC=C(C=C1)C(P(=O)(O)O)S
InChI
InChI=1S/C7H9O3PS/c8-11(9,10)7(12)6-4-2-1-3-5-6/h1-5,7,12H,(H2,8,9,10)
InChIKey
FSPBPXVXCWHRHO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46855909
TTD ID
D01ULE

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.