Structure

InChI Key FLKYBGKDCCEQQM-WYUVZMMLSA-M
Smile Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+]
InChI
InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13N8NaO4S3
Molecular Weight 476.5
AlogP -0.64
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 156.09
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 3 D009369 ClinicalTrials
Hernia, Inguinal 3 D006552 ClinicalTrials
Cellulitis 2 D002481 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Immune system disorders
13.36
Skin and subcutaneous tissue disorders
12.1
Vascular disorders
9.88
General disorders and administration site conditions
7.42
Injury, poisoning and procedural complications
7.36
Gastrointestinal disorders
6.98
Nervous system disorders
5.09
Respiratory, thoracic and mediastinal disorders
5.05
Investigations
4.91
Cardiac disorders
4.44
Infections and infestations
4.31
Renal and urinary disorders
2.84
Blood and lymphatic system disorders
2.82
Pregnancy, puerperium and perinatal conditions
2.82
Hepatobiliary disorders
2.58
Metabolism and nutrition disorders
2.58
Musculoskeletal and connective tissue disorders
2.16

Cross References

Resources Reference
ChEBI 3483
ChEMBL CHEMBL1200523
FDA SRS P380M0454Z
PubChem 23675322
SureChEMBL SCHEMBL40735