| Synonyms: | |
| Status: | Phase 2 |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| UNII: | 001L2FE0M3 |
Structure
| InChI Key | KUFRQPKVAWMTJO-LMZWQJSESA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C32H48N4O8 |
| Molecular Weight | 616.76 |
| AlogP | 1.91 |
| Hydrogen Bond Acceptor | 10.0 |
| Hydrogen Bond Donor | 4.0 |
| Number of Rotational Bond | 7.0 |
| Polar Surface Area | 169.52 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 44.0 |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| INHIBITOR | Heat shock protein HSP90 inhibitor | PubMed |
| Primary Target | |
|---|---|
| heat shock protein 90 alpha family class A member 1 |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Other cytosolic protein
|
4-62 | 5-100 | 87-500 | 680 | 88 | |
|
Other membrane protein
|
65 | - | - | - | - | |
|
Transcription factor
|
- | 4-61 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Breast Neoplasms | 2 | D001943 | ClinicalTrials |
Related Entries
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 467214-20-6 |
| ChEBI | 65324 |
| ChEMBL | CHEMBL383824 |
| DrugBank | DB12442 |
| FDA SRS | 001L2FE0M3 |
| Guide to Pharmacology | 9828 |
| PDB | KOS |
| PubChem | 5288674 |
| SureChEMBL | SCHEMBL5449716 |
| ZINC | ZINC000100030312 |
CONTENTS