Details of the Drug

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]
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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

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.