Synonyms: | |
Status: | Approved (1985) |
Entry Type: | Small molecule |
Molecule Category: | Parent |
UNII: | 4ABT0J945J |
InChI Key | JZRWCGZRTZMZEH-UHFFFAOYSA-N |
---|---|
Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C12H17ClN4OS |
Molecular Weight | 300.81 |
AlogP | 0.61 |
Hydrogen Bond Acceptor | 5.0 |
Hydrogen Bond Donor | 2.0 |
Number of Rotational Bond | 4.0 |
Polar Surface Area | 75.91 |
Molecular species | NEUTRAL |
Aromatic Rings | 2.0 |
Heavy Atoms | 18.0 |
Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
---|---|---|---|---|---|---|
Auxiliary transport protein
|
- | - | 0-13600 | - | - | |
Other cytosolic protein
|
- | 12500 | - | - | 40 | |
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC22 family of organic cation and anion transporters
|
- | - | - | - |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Heart Failure | 3 | D006333 | ClinicalTrials |
Shock, Septic | 3 | D012772 | ClinicalTrials |
Hyperemesis Gravidarum | 3 | D006939 | ClinicalTrials |
Sepsis | 3 | D018805 | ClinicalTrials |
Acidosis, Lactic | 2 | D000140 | ClinicalTrials |
Huntington Disease | 2 | D006816 | ClinicalTrials |
Heart Arrest | 2 | D006323 | ClinicalTrials |
Respiratory Insufficiency | 2 | D012131 | ClinicalTrials |
Multiple Sclerosis | 1 | D009103 | ClinicalTrials |
Resources | Reference |
---|---|
CAS NUMBER | 70-16-6 |
ChEBI | 18385 |
ChEMBL | CHEMBL1547 |
DrugBank | DB00152 |
DrugCentral | 2832 |
EPA CompTox | DTXSID50220251 |
FDA SRS | 4ABT0J945J |
Human Metabolome Database | HMDB0000235 |
Guide to Pharmacology | 4629 |
KEGG | C00378 |
PDB | VIB |
PharmGKB | PA451652 |
PubChem | 6042 |
SureChEMBL | SCHEMBL10075 |
ZINC | ZINC000000049153 |
CAS NUMBER | 70-16-6 |
ChEBI | 33283 |
ChEMBL | CHEMBL1588 |
EPA CompTox | DTXSID2023648 |
FDA SRS | X66NSO3N35 |
Guide to Pharmacology | 4629 |
PubChem | 6042 |
SureChEMBL | SCHEMBL10074 |