Structure

InChI Key DMJNNHOOLUXYBV-PQTSNVLCSA-N
Smiles C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
InChI
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25N3O5S
Molecular Weight 383.47
AlogP -0.31
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 110.18
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Bacterial penicillin-binding protein inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - 850 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 10 - - -
Klebsiella pneumoniae
- - 850 - -
Pseudomonas aeruginosa
- 20 - - -
Staphylococcus aureus
- 10 - - -

Related Entries

Cross References

Resources Reference
ChEBI 43968
ChEMBL CHEMBL127
DrugBank DB00760
DrugCentral 1709
FDA SRS YOP6PX0BAO
Human Metabolome Database HMDB0014898
Guide to Pharmacology 10829
PDB MEM
PubChem 441129
SureChEMBL SCHEMBL34442
ZINC ZINC000003808779