| Synonyms | |
| Status | |
| Molecule Category | Free-form |
| UNII | C6V1DAR5EB |
| EPA CompTox | DTXSID001336117 |
| InChI Key | NDAZATDQFDPQBD-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
| Property Name | Value |
|---|---|
| Molecular Formula | C26H31N3O5 |
| Molecular Weight | 465.55 |
| AlogP | 4.13 |
| Hydrogen Bond Acceptor | 7.0 |
| Hydrogen Bond Donor | 3.0 |
| Number of Rotational Bond | 7.0 |
| Polar Surface Area | 108.06 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 3.0 |
| Heavy Atoms | 34.0 |
| Mechanism of Action | Action | Reference |
|---|---|---|
| Heat shock protein HSP90 inhibitor | INHIBITOR | PubMed |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Cytochrome P450
Cytochrome P450 family 1
Cytochrome P450 family 1A
Cytochrome P450 1A2
|
- | - | - | - | 23 | |
|
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2C
Cytochrome P450 2C9
|
- | - | - | - | 46 | |
|
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2D
Cytochrome P450 2D6
|
- | - | - | - | 30 | |
|
Enzyme
Cytochrome P450
Cytochrome P450 family 3
Cytochrome P450 family 3A
Cytochrome P450 3A4
|
- | - | - | - | 12 | |
|
Ion channel
Voltage-gated ion channel
Potassium channels
Voltage-gated potassium channel
|
- | - | - | - | 12.92 | |
|
Other cytosolic protein
|
7 | 7-535 | 1.7 | 0.064-16 | - | |
|
Other membrane protein
|
- | 12-85 | - | 4 | - |
|
Protein: Heat shock protein HSP90 Description: Heat shock protein HSP 90-alpha Organism : Homo sapiens P07900 ENSG00000080824 |
||||
|
Protein: Heat shock protein HSP90 Description: Heat shock protein HSP 90-beta Organism : Homo sapiens P08238 ENSG00000096384 |
||||
| Resources | Reference |
|---|---|
| CAS NUMBER | 747412-49-3 |
| ChEBI | 83656 |
| ChEMBL | CHEMBL252164 |
| FDA SRS | C6V1DAR5EB |
| Guide to Pharmacology | 9261 |
| PDB | 2GJ |
| PubChem | 135539077 |
| SureChEMBL | SCHEMBL892205 |
| ZINC | ZINC000100015656 |