Structure

InChI Key ADLFUPFRVXCDMO-LIGXYSTNSA-M
Smile CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+]
InChI
InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12N5NaO5S2
Molecular Weight 405.39
AlogP -0.56
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 147.21
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 25.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Bacterial penicillin-binding protein inhibitor PubMed PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEBI 3512
ChEMBL CHEMBL1201019
EPA CompTox DTXSID5046643
FDA SRS 26337D5X88
KEGG C08118
PubChem 23663938
SureChEMBL SCHEMBL41003