Structure

InChI Key AFZFFLVORLEPPO-UVYJNCLZSA-N
Smile CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1
InChI
InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28N6O7S3
Molecular Weight 620.74
AlogP 2.3
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 175.4
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

Pharmacology

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Urinary Tract Infections 3 D014552 ClinicalTrials

Related Entries

MCS

Scaffolds

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
12.63
Metabolism and nutrition disorders
11.6
Investigations
8.53
Skin and subcutaneous tissue disorders
8.53
Gastrointestinal disorders
7.85
Immune system disorders
7.85
Nervous system disorders
6.83
Infections and infestations
6.48
Endocrine disorders
4.78
Injury, poisoning and procedural complications
3.75
Psychiatric disorders
3.75
Respiratory, thoracic and mediastinal disorders
3.75
Hepatobiliary disorders
3.41
Vascular disorders
2.39

Cross References

Resources Reference
ChEBI 560555
ChEMBL CHEMBL454446
DrugCentral 534
EPA CompTox DTXSID2048743
FDA SRS 78THA212DH
PubChem 6437877
SureChEMBL SCHEMBL182876
ZINC ZINC000003916973