Structure

InChI Key JFPVXVDWJQMJEE-IZRZKJBUSA-N
Smile CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChI
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N4O8S
Molecular Weight 424.39
AlogP -0.54
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 173.76
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 29.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pneumonia 3 D011014 ClinicalTrials
Appendicitis 2 D001064 ClinicalTrials
Endophthalmitis 1 D009877 ClinicalTrials
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Side Effects from Label

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Immune system disorders
14.24
Vascular disorders
12.91
Skin and subcutaneous tissue disorders
9.93
Nervous system disorders
9.27
Cardiac disorders
7.95
Respiratory, thoracic and mediastinal disorders
6.95
General disorders and administration site conditions
5.96
Infections and infestations
5.63
Blood and lymphatic system disorders
3.97
Investigations
3.97
Psychiatric disorders
3.64
Gastrointestinal disorders
3.31
Injury, poisoning and procedural complications
3.31
Renal and urinary disorders
2.98

Cross References

Resources Reference
CAS NUMBER 55268-75-2
ChEBI 3515
ChEMBL CHEMBL1436
DrugBank DB01112
DrugCentral 565
FDA SRS O1R9FJ93ED
Human Metabolome Database HMDB0015244
Guide to Pharmacology 10900
KEGG C06894
PDB KOV
PubChem 5479529
SureChEMBL SCHEMBL1821942
ZINC ZINC000003871978