Structure

InChI Key RTXOFQZKPXMALH-GHXIOONMSA-N
Smiles C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
InChI
InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13N5O5S2
Molecular Weight 395.42
AlogP -0.17
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 158.21
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Bacterial penicillin-binding protein inhibitor INHIBITOR PubMed PubMed DailyMed Wikipedia Wikipedia
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 78.64-92.13

Related Entries

Cross References

Resources Reference
ChEBI 3485
ChEMBL CHEMBL927
DrugBank DB00535
DrugCentral 533
FDA SRS CI0FAO63WC
Human Metabolome Database HMDB0014675
KEGG C08110
PharmGKB PA164768739
PubChem 6915944
SureChEMBL SCHEMBL36995
ZINC ZINC000003927198