| Synonyms: | |
| Status: | Approved |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | A01AD02 |
| UNII: | 4O21U048EF |
Structure
| InChI Key | CNBGNNVCVSKAQZ-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C19H23N3O |
| Molecular Weight | 309.41 |
| AlogP | 3.42 |
| Hydrogen Bond Acceptor | 4.0 |
| Hydrogen Bond Donor | 0.0 |
| Number of Rotational Bond | 7.0 |
| Polar Surface Area | 30.29 |
| Molecular species | BASE |
| Aromatic Rings | 3.0 |
| Heavy Atoms | 23.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Lyase
Guanylate cyclase
Soluble guanylate cyclase
|
1020 | - | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Stomatitis | 3 | D013280 | ClinicalTrials |
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 642-72-8 |
| ChEBI | 94563 |
| ChEMBL | CHEMBL12610 |
| DrugBank | DB09084 |
| DrugCentral | 3881 |
| EPA CompTox | DTXSID7047859 |
| FDA SRS | 4O21U048EF |
| PubChem | 12555 |
| SureChEMBL | SCHEMBL26172 |
| ZINC | ZINC000002020083 |
CONTENTS