Details of the Drug

General Information of Drug (ID: DM19NAI)

Drug Name
Alpha-Sulfanylpropylphosphonic acid
Synonyms SCHEMBL2530501
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) 156.14
Topological Polar Surface Area (xlogp) -0.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C3H9O3PS
IUPAC Name
1-sulfanylpropylphosphonic acid
Canonical SMILES
CCC(P(=O)(O)O)S
InChI
InChI=1S/C3H9O3PS/c1-2-3(8)7(4,5)6/h3,8H,2H2,1H3,(H2,4,5,6)
InChIKey
PMCCSSODVYHTNA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46855908
TTD ID
D03JFU

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.
2 Selection of TNF-alpha binding affibody molecules using a beta-lactamase protein fragment complementation assay. N Biotechnol. 2009 Nov 30;26(5):251-9.
3 2014 FDA drug approvals. Nat Rev Drug Discov. 2015 Feb;14(2):77-81.
4 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
5 A sensitive coupled HPLC/electrospray mass spectrometry assay for SPM-1 metallo-beta-lactamase inhibitors. Assay Drug Dev Technol. 2009 Apr;7(2):170-9.
6 NXL104 irreversibly inhibits the -lactamase from Mycobacterium tuberculosis. Biochemistry. 2012 Jun 5;51(22):4551-7.
7 Pharmacodynamics of Cefepime Combined with the Novel Extended-Spectrum--Lactamase (ESBL) Inhibitor Enmetazobactam for Murine Pneumonia Caused by ESBL-Producing Klebsiella pneumoniae. Antimicrob Agents Chemother. 2020 May 21;64(6):e00180-20.
8 Vaborbactam: Spectrum of Beta-Lactamase Inhibition and Impact of Resistance Mechanisms on Activity in Enterobacteriaceae. Antimicrob Agents Chemother. 2017 Oct 24;61(11):e01443-17.
9 Discovery of MK-7655, a beta-lactamase inhibitor for combination with Primaxin . Bioorg Med Chem Lett. 2014 Feb 1;24(3):780-5.
10 Beta-Lactam Antibiotics Renaissance. Antibiotics. 2014, 3(2), 193-215.
11 WO patent application no. 2010,0456,20, Recombinant bacterium capable of eliciting an immune response against streptococcus pneumoniae.