Structure

InChI Key OCXSDHJRMYFTMA-KMFBOIRUSA-M
Smiles CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]
InChI
InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23N2NaO6S
Molecular Weight 454.48
AlogP 2.48
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 95.94
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 29.0

Bioactivity

Mechanism of Action Action Reference
Penicillin-binding protein inhibitor INHIBITOR PubMed

Cross References

Resources Reference
ChEBI 51919
ChEMBL CHEMBL1568276
FDA SRS 49G3001BCK
PubChem 23704143
SureChEMBL SCHEMBL65687