Details of the Drug

General Information of Drug (ID: DMVFJAH)

Drug Name

Diisopropyl 2-(sulfanylmethyl)phenylphosphonate

Synonyms

CHEMBL1173337; Diisopropyl 2-(sulfanylmethyl)phenylphosphonate; Bis(1-Methylethyl) [2-(Sulfanylmethyl)phenyl]phosphonate; 3iof; BDBM50322605; dipropan-2-yl [2-(sulfanylmethyl)phenyl]phosphonate

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)

288.34

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H21O3PS
IUPAC Name: [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol
Canonical SMILES: CC(C)OP(=O)(C1=CC=CC=C1CS)OC(C)C
InChI: InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
InChIKey: JFZVPWMZPZJUTE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 46173032
TTD ID: D02DOQ

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)

MIA Detail

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.