| Synonyms: | |
| Status: | Approved |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| UNII: | WHI7HQ7H85 |
| InChI Key | DRTQHJPVMGBUCF-XVFCMESISA-N |
|---|---|
| Smile | |
| InChI |
|
| Property Name | Value |
|---|---|
| Molecular Formula | C9H12N2O6 |
| Molecular Weight | 244.2 |
| AlogP | -2.85 |
| Hydrogen Bond Acceptor | 7.0 |
| Hydrogen Bond Donor | 4.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 124.78 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 17.0 |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | - | - | 0 | - | |
|
Enzyme
Transferase
|
- | - | - | - | 4 | |
|
Enzyme
|
- | - | - | 0 | 4 | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC28 and SLC29 families of nucleoside transporters
SLC28 Na+-coupled nucleoside transport family
|
- | 32000 | - | 31000 | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC28 and SLC29 families of nucleoside transporters
SLC29 Facilitative nucleoside transporter family
|
- | 52000 | - | 51000 | - |
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Lung Neoplasms | 3 | D008175 | ClinicalTrials |
| Bipolar Disorder | 2 | D001714 | ClinicalTrials |
| Resources | Reference |
|---|---|
| CAS NUMBER | 58-96-8 |
| ChEBI | 16704 |
| ChEMBL | CHEMBL100259 |
| DrugBank | DB02745 |
| EPA CompTox | DTXSID40891555 |
| FDA SRS | WHI7HQ7H85 |
| Human Metabolome Database | HMDB0000296 |
| Guide to Pharmacology | 4566 |
| KEGG | C00299 |
| PDB | URI |
| PharmGKB | PA130230921 |
| PubChem | 6029 |
| SureChEMBL | SCHEMBL20667 |
| ZINC | ZINC000002583633 |