SODIUM(2S,3R,5R)-3-[2-(3,4-DIHYDROXY-PHENYL)-ACETOXYMETHYL]-3-METHYL-4,4,7-TRIOXO-6-[1-PYRIDIN-2-YL-METH-(Z)-YLIDENE]-4LAMBDA*6*-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE

/static/temp/default.svg Search structure
Molecule Category Salt-form
UNII RWF5DLZ74F
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key OISRDGHGSAOFKW-OIGABSMWSA-M
Smiles [Na+].C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@@H](N3[C@@H](\C(=C/c4ccccn4)\C3=O)S1(=O)=O)C(=O)[O-]
InChI
InChI=1S/C22H20N2O9S.Na/c1-22(11-33-17(27)9-12-5-6-15(25)16(26)8-12)18(21(29)30)24-19(28)14(20(24)34(22,31)32)10-13-4-2-3-7-23-13;/h2-8,10,18,20,25-26H,9,11H2,1H3,(H,29,30);/q;+1/p-1/b14-10-;/t18-,20+,22-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19N2NaO9S
Molecular Weight 510.45
AlogP 1.23
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 179.78
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 4230 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Acinetobacter baumannii
- - - 19020 -
Citrobacter freundii
- - - 11860 -
Klebsiella pneumoniae
- - - 1360-4230 -

Cross References

Resources Reference
ChEMBL CHEMBL2236666
FDA SRS RWF5DLZ74F
PubChem 23672118
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