| Synonyms: | |
| Status: | Phase 2 |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| UNII: | Q7Y33N57ZZ |
Structure
| InChI Key | IFRGXKKQHBVPCQ-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C24H31N3O3 |
| Molecular Weight | 409.53 |
| AlogP | 3.12 |
| Hydrogen Bond Acceptor | 5.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 67.25 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 30.0 |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| INHIBITOR | Heat shock protein HSP90 inhibitor |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Transferase
|
- | - | - | - | ||
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -4.54-12.99 | |
|
Ion channel
Voltage-gated ion channel
Potassium channels
Voltage-gated potassium channel
|
- | - | - | - | 7-42 | |
|
Other cytosolic protein
|
- | 9.89-50 | 27 | - | 100 | |
|
Other membrane protein
|
- | 22-30 | 30 | - | 100 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Neoplasms | 1 | D009369 | ClinicalTrials |
| Carcinoma, Non-Small-Cell Lung | 1 | D002289 | ClinicalTrials |
| Breast Neoplasms | 1 | D001943 | ClinicalTrials |
| Prostatic Neoplasms, Castration-Resistant | 1 | D064129 | ClinicalTrials |
| Triple Negative Breast Neoplasms | 1 | D064726 | ClinicalTrials |
| Breast Neoplasms | 1 | D001943 | ClinicalTrials |
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 912999-49-6 |
| ChEBI | 140592 |
| ChEMBL | CHEMBL1214827 |
| DrugBank | DB06306 |
| EPA CompTox | DTXSID80238485 |
| FDA SRS | Q7Y33N57ZZ |
| PDB | XJX |
| PubChem | 11955716 |
| SureChEMBL | SCHEMBL382780 |
| ZINC | ZINC000043208226 |
CONTENTS