| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1971) |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN Prodrug |
| ATC: | D01AE21 |
| UNII: | D83282DT06 |
Structure
| InChI Key | XRECTZIEBJDKEO-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C4H4FN3O |
| Molecular Weight | 129.09 |
| AlogP | -0.51 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 0.0 |
| Polar Surface Area | 71.77 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 9.0 |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| INHIBITOR | Thymidylate synthase inhibitor |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | - | - | - | ||
|
Enzyme
Transferase
|
- | - | - | - | 8.805-18.73 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -7.17-3.23 | |
|
Other cytosolic protein
|
711 | - | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Infections | 4 | D007239 | ClinicalTrials |
| Intracranial Hypertension | 2 | D019586 | ClinicalTrials |
| Meningitis, Cryptococcal | 2 | D016919 | ClinicalTrials |
| Neoplasms | 1 | D009369 | ClinicalTrials |
| Neoplasms | 1 | D009369 | ClinicalTrials |
| Brain Neoplasms | 1 | D001932 | ClinicalTrials |
| Digestive System Neoplasms | 1 | D004067 | ClinicalTrials |
| Carcinoma, Hepatocellular | 1 | D006528 | ClinicalTrials |
| Glioblastoma | 1 | D005909 | ClinicalTrials |
| Astrocytoma | 1 | D001254 | ClinicalTrials |
| Oligodendroglioma | 1 | D009837 | ClinicalTrials |
| Gliosarcoma | 1 | D018316 | ClinicalTrials |
| Colorectal Neoplasms | 1 | D015179 | ClinicalTrials |
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 2022-85-7 |
| ChEBI | 5100 |
| ChEMBL | CHEMBL1463 |
| DrugBank | DB01099 |
| DrugCentral | 1188 |
| EPA CompTox | DTXSID3023059 |
| FDA SRS | D83282DT06 |
| Human Metabolome Database | HMDB15231 |
| PDB | 1LD |
| PharmGKB | PA449654 |
| PubChem | 3366 |
| SureChEMBL | SCHEMBL24063 |
| ZINC | ZINC000000896546 |
CONTENTS