| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1985) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | J01DD02 |
| UNII: | 9M416Z9QNR |
Structure
| InChI Key | ORFOPKXBNMVMKC-DWVKKRMSSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C22H22N6O7S2 |
| Molecular Weight | 546.59 |
| AlogP | -1.3 |
| Hydrogen Bond Acceptor | 11.0 |
| Hydrogen Bond Donor | 3.0 |
| Number of Rotational Bond | 9.0 |
| Polar Surface Area | 191.22 |
| Molecular species | ACID |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 37.0 |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| INHIBITOR | Bacterial penicillin-binding protein inhibitor |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | - | - | - | 1.037 | |
|
Enzyme
Protease
|
- | 0.1 | - | - | - | |
|
Enzyme
Transferase
|
- | 4 | - | - | 12.78 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -24.44--7.81 | |
|
Unclassified protein
|
- | - | - | - | 100 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Urinary Tract Infections | 4 | D014552 | ClinicalTrials |
| Pyelonephritis | 4 | D011704 | ClinicalTrials |
| Peritonitis | 4 | D010538 | ClinicalTrials |
| Skin Diseases | 3 | D012871 | ClinicalTrials |
| Staphylococcal Skin Infections | 3 | D013207 | ClinicalTrials |
| Enterobacteriaceae Infections | 3 | D004756 | ClinicalTrials |
| Esophageal Achalasia | 2 | D004931 | ClinicalTrials |
| Meningitis, Bacterial | 2 | D016920 | ClinicalTrials |
| Osteomyelitis | 1 | D010019 | ClinicalTrials |
| Cystic Fibrosis | 1 | D003550 | ClinicalTrials |
Related Entries
Side Effects from Label
Side Effects (PT)
| Side effects | Relative Frequency (%) | Labels | |
|---|---|---|---|
| Blood and lymphatic system disorders Eosinophilia | 3.4 |
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 72558-82-8 |
| ChEBI | 3508 |
| ChEMBL | CHEMBL44354 |
| DrugBank | DB00438 |
| EPA CompTox | DTXSID5022770 |
| FDA SRS | 9M416Z9QNR |
| Human Metabolome Database | HMDB14582 |
| Guide to Pharmacology | 10762 |
| KEGG | C06889 |
| PharmGKB | PA448861 |
| PubChem | 5481173 |
| SureChEMBL | SCHEMBL36849 |
| ZINC | ZINC03871960 |
CONTENTS