| Synonyms: | |
| Status: | Phase 1 |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN |
| UNII: | 7V2F1075HD |
Structure
| InChI Key | BTXNYTINYBABQR-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C30H16O8 |
| Molecular Weight | 504.45 |
| AlogP | 5.08 |
| Hydrogen Bond Acceptor | 8.0 |
| Hydrogen Bond Donor | 6.0 |
| Number of Rotational Bond | 0.0 |
| Polar Surface Area | 155.52 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 8.0 |
| Heavy Atoms | 38.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Cytochrome P450
Cytochrome P450 family 3
Cytochrome P450 family 3A
Cytochrome P450 3A4
|
- | 8700 | - | - | - | |
|
Enzyme
Hydrolase
|
- | 10000 | - | - | 14 | |
|
Enzyme
Oxidoreductase
|
- | 43152-49000 | - | - | 20-60 | |
|
Enzyme
|
- | 43152-49000 | - | - | 20-60 | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Dopamine receptor
|
- | - | - | 35 | - | |
|
Membrane receptor
Family B G protein-coupled receptor
Peptide receptor (family B GPCR)
Corticotropin releasing factor receptor
Corticotropin releasing factor receptor
|
- | 300-300 | - | - | - | |
|
Unclassified protein
|
- | 7500 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Lymphoma, T-Cell, Cutaneous | 3 | D016410 | ClinicalTrials |
| HIV Infections | 1 | D015658 | ClinicalTrials |
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 548-04-9 |
| ChEBI | 5835 |
| ChEMBL | CHEMBL286494 |
| DrugBank | DB13014 |
| EPA CompTox | DTXSID40203270 |
| FDA SRS | 7V2F1075HD |
| Human Metabolome Database | HMDB0034271 |
| Guide to Pharmacology | 11248 |
| KEGG | C07606 |
| PubChem | 5281051 |
| SureChEMBL | SCHEMBL3182 |
| ZINC | ZINC000003780340 |
CONTENTS