Structure

InChI Key RFMIKMMOLPNEDG-QVUDESDKSA-M
Smile C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChI
InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N4NaO5S
Molecular Weight 322.28
AlogP -1.52
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 122.46
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Bacterial beta-lactamase TEM inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 290-51900 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Infections 3 D007239 ClinicalTrials

Related Entries

Scaffolds

Parent
Mixture
Mixture

Cross References

Resources Reference
ChEBI 85192
ChEMBL CHEMBL1439
EPA CompTox DTXSID8046030
FDA SRS UXA545ABTT
PubChem 23663400
SureChEMBL SCHEMBL259991