| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1982) |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN |
| ATC: | B01AA02 |
| UNII: | 5M7Y6274ZE |
Structure
| InChI Key | NFBAXHOPROOJAW-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C15H10O2 |
| Molecular Weight | 222.24 |
| AlogP | 2.85 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 0.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 34.14 |
| Molecular species | ACID |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 17.0 |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| INHIBITOR | Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor |
| Primary Target | |
|---|---|
| vitamin K epoxide reductase complex subunit 1 |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | - | - | - | 1.995 | |
|
Enzyme
Oxidoreductase
|
- | 15000 | - | - | 20 | |
|
Enzyme
Transferase
|
- | - | - | - | 15.04 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | 0.29-7.2 | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 128.89 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Pregnancy | 3 | D011247 | ClinicalTrials |
Related Entries
MCS
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 83-12-5 |
| ChEBI | 8066 |
| ChEMBL | CHEMBL711 |
| DrugBank | DB00498 |
| DrugCentral | 2130 |
| EPA CompTox | DTXSID5023453 |
| FDA SRS | 5M7Y6274ZE |
| Human Metabolome Database | HMDB14641 |
| Guide to Pharmacology | 6838 |
| KEGG | C07584 |
| PDB | UAS |
| PharmGKB | PA164784031 |
| PubChem | 4760 |
| SureChEMBL | SCHEMBL33831 |
| ZINC | ZINC000100004862 |
CONTENTS