General Information of Drug (ID: DMP6GXU)

Drug Name
Alpha-Sulfanyl(4-chlorobenzyl)phosphonic 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) 238.63
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C7H8ClO3PS
IUPAC Name
[(4-chlorophenyl)-sulfanylmethyl]phosphonic acid
Canonical SMILES
C1=CC(=CC=C1C(P(=O)(O)O)S)Cl
InChI
InChI=1S/C7H8ClO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,7,13H,(H2,9,10,11)
InChIKey
AVCBLMMQVNLVBY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46855774
TTD ID
D0I6QE

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.