Structure

InChI Key JEEWDSDYUSEQML-ROMZVAKDSA-M
Smile 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-].[Na+]
InChI
InChI=1S/C22H22N6O7S2.Na/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);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21N6NaO7S2
Molecular Weight 568.57
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

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

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Infections and infestations
33.33
Injury, poisoning and procedural complications
33.33
Renal and urinary disorders
33.33

Cross References

Resources Reference
ChEBI 53675
ChEMBL CHEMBL1200768
FDA SRS CMC30V039K
PubChem 5488543
SureChEMBL SCHEMBL1237408