Structure

InChI Key ORFOPKXBNMVMKC-DWVKKRMSSA-N
Smiles CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChI
InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N6O7S2
Molecular Weight 546.59
AlogP -1.3
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 191.22
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Bacterial penicillin-binding protein inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
- - - - 100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- - - 20-140 17-100
Homo sapiens
- - - - 100

Related Entries

Cross References

Resources Reference
ChEBI 3508
ChEMBL CHEMBL44354
DrugBank DB00438
FDA SRS DZR1ENT301
Human Metabolome Database HMDB0014582
Guide to Pharmacology 10762
KEGG C06889
PharmGKB PA448861
PubChem 6536864
SureChEMBL SCHEMBL36849
ZINC ZINC03871960