Details of the Drug

General Information of Drug (ID: DM5CEG8)

Drug Name

2-(Sulfanylmethyl)phenylphosphonic acid

Synonyms

2-(Sulfanylmethyl)phenylphosphonic acid; CHEMBL1173338

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C7H9O3PS
IUPAC Name: [2-(sulfanylmethyl)phenyl]phosphonic acid
Canonical SMILES: C1=CC=C(C(=C1)CS)P(=O)(O)O
InChI: InChI=1S/C7H9O3PS/c8-11(9,10)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2,(H2,8,9,10)
InChIKey: MVLYXNMBKWWFNE-UHFFFAOYSA-N

Cross-matching ID

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]

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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.