| Synonyms: | |
| Status: | Phase 3 |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | J02AC05 |
| UNII: | 60UTO373KE |
Structure
| InChI Key | DDFOUSQFMYRUQK-RCDICMHDSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C22H17F2N5OS |
| Molecular Weight | 437.48 |
| AlogP | 4.24 |
| Hydrogen Bond Acceptor | 7.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 6.0 |
| Polar Surface Area | 87.62 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 4.0 |
| Heavy Atoms | 31.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Transferase
|
- | - | - | - | 6.84 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -1.82-13.66 | |
|
Transporter
Primary active transporter
ATP-binding cassette
ABCG subfamily
|
- | 11000 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Aspergillosis | 3 | D001228 | ClinicalTrials |
| Candidemia | 3 | D058387 | ClinicalTrials |
| Mycoses | 3 | D009181 | ClinicalTrials |
| Leukemia, Myeloid, Acute | 2 | D015470 | ClinicalTrials |
| Myeloproliferative Disorders | 2 | D009196 | ClinicalTrials |
| Kidney Diseases | 1 | D007674 | ClinicalTrials |
Related Entries
MCS
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 241479-67-4 |
| ChEBI | 85979 |
| ChEMBL | CHEMBL409153 |
| DrugBank | DB11633 |
| EPA CompTox | DTXSID2058251 |
| FDA SRS | 60UTO373KE |
| PDB | QKM |
| PubChem | 6918485 |
| SureChEMBL | SCHEMBL939038 |
| ZINC | ZINC000001485935 |
CONTENTS