| Synonyms: | |
| Status: | Approved (1989) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | J01DC09 |
| UNII: | 3J962UJT8H |
Structure
| InChI Key | SNBUBQHDYVFSQF-HIFRSBDPSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C15H17N7O5S3 |
| Molecular Weight | 471.55 |
| AlogP | -0.73 |
| Hydrogen Bond Acceptor | 12.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 9.0 |
| Polar Surface Area | 163.33 |
| Molecular species | ACID |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 30.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
|
- | 7000 | - | - | 68-70 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Colorectal Neoplasms | 3 | D015179 | ClinicalTrials |
| Osteomyelitis | 0 | D010019 | ClinicalTrials |
Related Entries
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 56796-20-4 |
| ChEBI | 3489 |
| ChEMBL | CHEMBL1201195 |
| DrugBank | DB00274 |
| DrugCentral | 539 |
| EPA CompTox | DTXSID7022756 |
| FDA SRS | 3J962UJT8H |
| Human Metabolome Database | HMDB0014419 |
| KEGG | C08103 |
| PDB | 4KO |
| PharmGKB | PA164746819 |
| PubChem | 42008 |
| SureChEMBL | SCHEMBL147832 |
| ZINC | ZINC000003830417 |
CONTENTS