| Synonyms: | |
| Status: | Approved (1999) |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN |
| ATC: | L01XD04 |
| UNII: | 88755TAZ87 |
Structure
| InChI Key | ZGXJTSGNIOSYLO-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C5H9NO3 |
| Molecular Weight | 131.13 |
| AlogP | -0.62 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 80.39 |
| Molecular species | ACID |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 9.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | -4.400 | - | EST |
| Atmospheric OH Rate Constant | 3.16E-11 | cm3/molecule-sec | EST |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Ion channel
Ligand-gated ion channel
GABA-A receptor
|
- | 12900 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Infections | 3 | D007239 | ClinicalTrials |
| Glioma | 3 | D005910 | ClinicalTrials |
| Keratosis, Actinic | 3 | D055623 | ClinicalTrials |
| Glioma | 3 | D005910 | ClinicalTrials |
| Fibromatosis, Aggressive | 2 | D018222 | ClinicalTrials |
| Glioblastoma | 2 | D005909 | ClinicalTrials |
| Brain Neoplasms | 2 | D001932 | ClinicalTrials |
| Basal Cell Nevus Syndrome | 2 | D001478 | ClinicalTrials |
| Neurofibromatosis 1 | 2 | D009456 | ClinicalTrials |
| Brain Neoplasms | 2 | D001932 | ClinicalTrials |
| Brain Neoplasms | 2 | D001932 | ClinicalTrials |
| Carcinoma, Basal Cell | 2 | D002280 | ClinicalTrials |
| Acne Vulgaris | 1 | D000152 | ClinicalTrials |
| Gliosarcoma | 1 | D018316 | ClinicalTrials |
| Colonic Neoplasms | 1 | D003110 | ClinicalTrials |
| Astrocytoma | 1 | D001254 | ClinicalTrials |
| Crohn Disease | 1 | D003424 | ClinicalTrials |
| Oligodendroglioma | 1 | D009837 | ClinicalTrials |
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 106-60-5 |
| ChEBI | 356416 |
| ChEMBL | CHEMBL601 |
| DrugBank | DB00855 |
| DrugCentral | 166 |
| EPA CompTox | DTXSID8048490 |
| FDA SRS | 88755TAZ87 |
| Human Metabolome Database | HMDB0001149 |
| Guide to Pharmacology | 4784 |
| KEGG | C00430 |
| PDB | FVT |
| PharmGKB | PA10015 |
| PubChem | 137 |
| SureChEMBL | SCHEMBL8243 |
| ZINC | ZINC000003782550 |
CONTENTS