| Synonyms: | |
| Status: | Phase 3 |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | L01XX01 |
| UNII: | 00DPD30SOY |
Structure
| InChI Key | XCPGHVQEEXUHNC-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C21H19N3O3S |
| Molecular Weight | 393.47 |
| AlogP | 4.51 |
| Hydrogen Bond Acceptor | 5.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 80.32 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 4.0 |
| Heavy Atoms | 28.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2D
Cytochrome P450 2D6
|
- | 10200-10500 | - | 7500 | - | |
|
Enzyme
Isomerase
|
720-720 | 9940-16000 | - | - | - | |
|
Enzyme
Oxidoreductase
|
- | 3200 | - | 3000 | - | |
|
Ion channel
Voltage-gated ion channel
Potassium channels
Voltage-gated potassium channel
|
- | 209-210 | - | - | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC22 family of organic cation and anion transporters
|
- | 5000 | - | - | 68 | |
|
Transporter
Primary active transporter
ATP-binding cassette
ABCC subfamily
|
- | 7430 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Leukemia | 3 | D007938 | ClinicalTrials |
| Leukemia, Myeloid, Acute | 3 | D015470 | ClinicalTrials |
| Myelodysplastic Syndromes | 3 | D009190 | ClinicalTrials |
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 51264-14-3 |
| ChEBI | 2687 |
| ChEMBL | CHEMBL43 |
| DrugBank | DB00276 |
| DrugCentral | 203 |
| EPA CompTox | DTXSID4022604 |
| FDA SRS | 00DPD30SOY |
| Human Metabolome Database | HMDB0014421 |
| KEGG | C01553 |
| PDB | ASW |
| PharmGKB | PA10309 |
| PubChem | 2179 |
| SureChEMBL | SCHEMBL4047 |
| ZINC | ZINC000003812923 |
CONTENTS