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 |