| Synonyms: | |
| Status: | Phase 1 |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN |
| UNII: | C11E72455F |
Structure
| InChI Key | IVYPNXXAYMYVSP-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C9H9NO |
| Molecular Weight | 147.18 |
| AlogP | 1.66 |
| Hydrogen Bond Acceptor | 1.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 36.02 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 11.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | - | - | - | ||
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 122 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Obesity | 2 | D009765 | ClinicalTrials |
| Neoplasms | 1 | D009369 | ClinicalTrials |
| Tobacco Use Disorder | 1 | D014029 | ClinicalTrials |
| Breast Neoplasms | 1 | D001943 | ClinicalTrials |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 700-06-1 |
| ChEBI | 24814 |
| ChEMBL | CHEMBL155625 |
| DrugBank | DB12881 |
| EPA CompTox | DTXSID7031458 |
| FDA SRS | C11E72455F |
| Human Metabolome Database | HMDB0005785 |
| Guide to Pharmacology | 10047 |
| PDB | FXK |
| PubChem | 3712 |
| SureChEMBL | SCHEMBL195520 |
| ZINC | ZINC000000158743 |
CONTENTS