| Synonyms: | |
| Status: | Phase 2 |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN |
| UNII: | QEU0NE4O90 |
Structure
| InChI Key | DPTPQXXDBLPEOP-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C9H12O3 |
| Molecular Weight | 168.19 |
| AlogP | 1.02 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 3.0 |
| Number of Rotational Bond | 3.0 |
| Polar Surface Area | 60.69 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 12.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Oxidoreductase
|
- | 13000 | - | - | 48 | |
|
Enzyme
Protease
Aspartic protease
Aspartic protease AA clan
Aspartic protease A1A subfamily
|
- | 35 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Breast Neoplasms | 2 | D001943 | ClinicalTrials |
Related Entries
MCS
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 10597-60-1 |
| ChEMBL | CHEMBL485747 |
| EPA CompTox | DTXSID10459000 |
| FDA SRS | QEU0NE4O90 |
| PubChem | 11217464 |
| SureChEMBL | SCHEMBL1234932 |
| ZINC | ZINC000013108132 |
CONTENTS