| Synonyms: | |
| Status: | Phase 1 |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN |
| ATC: | A05AX02 |
| UNII: | 3T5NG4Q468 |
Structure
| InChI Key | HSHNITRMYYLLCV-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C10H8O3 |
| Molecular Weight | 176.17 |
| AlogP | 1.81 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 0.0 |
| Polar Surface Area | 50.44 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 13.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | 167000 | - | - | 0.88 | |
|
Enzyme
Lyase
|
- | - | - | 560 | - | |
|
Enzyme
Oxidoreductase
|
- | 1000 | - | - | - | |
|
Enzyme
Transferase
|
- | 100000-100000 | - | - | 106.47-106.81 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -0.81-35.6 | |
|
Membrane receptor
|
- | - | - | - | 21.5 | |
|
Other cytosolic protein
|
- | 103700 | - | 22150 | - | |
|
Transcription factor
|
- | 200000 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Cholangitis, Sclerosing | 2 | D015209 | ClinicalTrials |
| Hypertension, Pulmonary | 2 | D006976 | ClinicalTrials |
| Respiratory Tract Diseases | 1 | D012140 | ClinicalTrials |
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 90-33-5 |
| ChEBI | 17224 |
| ChEMBL | CHEMBL12208 |
| DrugBank | DB07118 |
| DrugCentral | 1401 |
| EPA CompTox | DTXSID8025670 |
| FDA SRS | 3T5NG4Q468 |
| Human Metabolome Database | HMDB59622 |
| KEGG | C03081 |
| PDB | 4MU |
| PubChem | 5280567 |
| SureChEMBL | SCHEMBL24150 |
| ZINC | ZINC000000058121 |
CONTENTS