CEFTOBIPROLE

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Synonyms
Status
Molecule Category Free-form
UNII 5T97333YZK
EPA CompTox DTXSID40870229

Structure

InChI Key VOAZJEPQLGBXGO-SDAWRPRTSA-N
Smiles Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1
InChI
InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N8O6S2
Molecular Weight 534.58
AlogP -1.44
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 203.44
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Bacterial penicillin-binding protein inhibitor INHIBITOR BNF EMA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 66
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Staphylococcus aureus subsp. aureus COL
- - - - 66

Related Entries

Cross References

Resources Reference
ChEBI 140407
ChEMBL CHEMBL520642
DrugBank DB04918
FDA SRS 5T97333YZK
Guide to Pharmacology 10787
PubChem 135413542
SureChEMBL SCHEMBL2671901
ZINC ZINC000004424091
CONTENTS