Structure

InChI Key WDLWHQDACQUCJR-PBFPGSCMSA-N
Smile CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChI
InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N3O6S
Molecular Weight 407.45
AlogP 0.71
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 132.96
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

MCS

Scaffolds

Side Effects from Label

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
16.34
Respiratory, thoracic and mediastinal disorders
13.64
Infections and infestations
11.31
Gastrointestinal disorders
8.08
Musculoskeletal and connective tissue disorders
7.36
Nervous system disorders
6.64
Investigations
5.57
Skin and subcutaneous tissue disorders
5.39
Immune system disorders
5.03
Injury, poisoning and procedural complications
3.95
Cardiac disorders
3.41
Psychiatric disorders
2.51
Vascular disorders
2.15

Cross References

Resources Reference
CAS NUMBER 92665-29-7
ChEBI 3506
ChEMBL CHEMBL3301800
DrugBank DB01150
EPA CompTox DTXSID6022767
FDA SRS 4W0459ZA4V
Human Metabolome Database HMDB0015281
CAS NUMBER 92665-29-7
ChEMBL CHEMBL3184906
EPA CompTox DTXSID3046085
FDA SRS 4W0459ZA4V
SureChEMBL SCHEMBL1230160