| Synonyms: | |
| Status: | Approved (2001) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent Prodrug |
| ATC: | A02BC05 |
| UNII: | N3PA6559FT |
Structure
| InChI Key | SUBDBMMJDZJVOS-DEOSSOPVSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C17H19N3O3S |
| Molecular Weight | 345.42 |
| AlogP | 2.9 |
| Hydrogen Bond Acceptor | 5.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 77.1 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 3.0 |
| Heavy Atoms | 24.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | - | - | - | 37 | |
|
Enzyme
Transferase
|
- | - | - | - | 99.26 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -4.84-26.69 | |
|
Epigenetic regulator
Reader
Bromodomain
|
- | 1800 | - | - | - | |
|
Epigenetic regulator
Reader
Methyl-lysine/arginine binding protein
WDR domain
|
- | 1800 | - | - | - | |
|
Epigenetic regulator
Reader
Plant homeodomain
|
- | 1800 | - | - | - | |
|
Epigenetic regulator
Writer
Protein methyltransferase
|
- | 1800 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Peptic Ulcer | 3 | D010437 | ClinicalTrials |
| Ulcer | 3 | D014456 | ClinicalTrials |
| Esophagitis, Peptic | 3 | D004942 | ClinicalTrials |
| Helicobacter Infections | 3 | D016481 | ClinicalTrials |
| Gastritis | 3 | D005756 | ClinicalTrials |
| Stomach Ulcer | 3 | D013276 | ClinicalTrials |
| Gastrointestinal Hemorrhage | 3 | D006471 | ClinicalTrials |
| Digestive System Diseases | 3 | D004066 | ClinicalTrials |
| Esophageal Neoplasms | 3 | D004938 | ClinicalTrials |
| Osteoarthritis | 3 | D010003 | ClinicalTrials |
| Duodenal Ulcer | 3 | D004381 | ClinicalTrials |
| Gastritis | 3 | D005756 | ClinicalTrials |
| Pre-Eclampsia | 3 | D011225 | ClinicalTrials |
| Hemorrhage | 3 | D006470 | ClinicalTrials |
| Nausea | 3 | D009325 | ClinicalTrials |
| Asthma | 2 | D001249 | ClinicalTrials |
| Dyspepsia | 2 | D004415 | ClinicalTrials |
| Cystic Fibrosis | 2 | D003550 | ClinicalTrials |
| Child Development Disorders, Pervasive | 2 | D002659 | ClinicalTrials |
| Eosinophilic Esophagitis | 2 | D057765 | ClinicalTrials |
| Autistic Disorder | 2 | D001321 | ClinicalTrials |
| Neuralgia | 2 | D009437 | ClinicalTrials |
| Fatty Liver | 1 | D005234 | ClinicalTrials |
| Lymphoma | 1 | D008223 | ClinicalTrials |
| Hypertension, Pulmonary | 1 | D006976 | ClinicalTrials |
| Arthritis, Juvenile | 1 | D001171 | ClinicalTrials |
| Breast Neoplasms | 1 | D001943 | ClinicalTrials |
| Neoplasms | 1 | D009369 | ClinicalTrials |
| Hepatitis B, Chronic | 1 | D019694 | ClinicalTrials |
| Non-alcoholic Fatty Liver Disease | 1 | D065626 | ClinicalTrials |
Related Entries
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 119141-88-7 |
| ChEBI | 50275 |
| ChEMBL | CHEMBL1201320 |
| DrugBank | DB00736 |
| DrugCentral | 1055 |
| EPA CompTox | DTXSID4044292 |
| FDA SRS | N3PA6559FT |
| Human Metabolome Database | HMDB0014874 |
| Guide to Pharmacology | 5488 |
| PubChem | 9568614 |
| SureChEMBL | SCHEMBL19535 |
| ZINC | ZINC000004693574 |
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