Structure

InChI Key GNWUOVJNSFPWDD-XMZRARIVSA-M
Smile CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+]
InChI
InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-1/t14-,16+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N3NaO7S2
Molecular Weight 449.44
AlogP 0.1
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 148.26
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 28.0

Pharmacology

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
14.43
Skin and subcutaneous tissue disorders
13.4
Immune system disorders
12.71
Blood and lymphatic system disorders
8.25
Gastrointestinal disorders
7.9
Vascular disorders
6.87
Infections and infestations
5.84
Injury, poisoning and procedural complications
5.84
Musculoskeletal and connective tissue disorders
5.15
Cardiac disorders
3.44
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
3.09
Ear and labyrinth disorders
2.75
Respiratory, thoracic and mediastinal disorders
2.75
Investigations
2.06

Cross References

Resources Reference
ChEBI 3501
ChEMBL CHEMBL1200530
EPA CompTox DTXSID8048995
FDA SRS Q68050H03T
KEGG C08106
PubChem 23667300
SureChEMBL SCHEMBL41178