Details of the Drug

General Information of Drug (ID: DM42M6I)

Drug Name

Alpha-Sulfanyl(2-methoxybenzyl)phosphonic acid

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)

234.21

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C8H11O4PS
IUPAC Name: [(2-methoxyphenyl)-sulfanylmethyl]phosphonic acid
Canonical SMILES: COC1=CC=CC=C1C(P(=O)(O)O)S
InChI: InChI=1S/C8H11O4PS/c1-12-7-5-3-2-4-6(7)8(14)13(9,10)11/h2-5,8,14H,1H3,(H2,9,10,11)
InChIKey: QXHIPTMANGQMPP-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.