| Synonyms: | |
| Status: | Approved (1999) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | L01DB03 |
| UNII: | 3Z8479ZZ5X |
Structure
| InChI Key | AOJJSUZBOXZQNB-VTZDEGQISA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C27H29NO11 |
| Molecular Weight | 543.53 |
| AlogP | 0.0 |
| Hydrogen Bond Acceptor | 12.0 |
| Hydrogen Bond Donor | 6.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 206.07 |
| Molecular species | BASE |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 39.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | 1.850 | - | EST |
| Henry's Law Constant | 2.20E-23 | atm-m3/mole | EST |
| Atmospheric OH Rate Constant | 1.45E-10 | cm3/molecule-sec | EST |
| Water Solubility | 93 | mg/L | EST |
| Vapor Pressure | 2.50E-23 | mm Hg | EST |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Unclassified protein
|
- | 750 | - | - | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Neoplasms | 4 | D009369 | ClinicalTrials |
| Lymphoma, Large B-Cell, Diffuse | 3 | D016403 | ClinicalTrials |
| Urinary Bladder Neoplasms | 3 | D001749 | ClinicalTrials |
| Breast Neoplasms | 3 | D001943 | ClinicalTrials |
| Nasopharyngeal Neoplasms | 3 | D009303 | ClinicalTrials |
| Triple Negative Breast Neoplasms | 3 | D064726 | ClinicalTrials |
| Inflammatory Breast Neoplasms | 3 | D058922 | ClinicalTrials |
| Thrombosis | 3 | D013927 | ClinicalTrials |
| Stomach Neoplasms | 3 | D013274 | ClinicalTrials |
| Breast Neoplasms | 3 | D001943 | ClinicalTrials |
| Carcinoma, Hepatocellular | 3 | D006528 | ClinicalTrials |
| Ovarian Neoplasms | 2 | D010051 | ClinicalTrials |
| Small Cell Lung Carcinoma | 2 | D055752 | ClinicalTrials |
| Prostatic Neoplasms, Castration-Resistant | 2 | D064129 | ClinicalTrials |
| Neoplasms, Germ Cell and Embryonal | 2 | D009373 | ClinicalTrials |
| Pancreatic Neoplasms | 2 | D010190 | ClinicalTrials |
| Carcinoma, Non-Small-Cell Lung | 2 | D002289 | ClinicalTrials |
| Hodgkin Disease | 2 | D006689 | ClinicalTrials |
| Lymphoma, Follicular | 2 | D008224 | ClinicalTrials |
| Testicular Neoplasms | 2 | D013736 | ClinicalTrials |
| Esophageal Neoplasms | 2 | D004938 | ClinicalTrials |
| Lymphoma, Non-Hodgkin | 2 | D008228 | ClinicalTrials |
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 56420-45-2 |
| ChEBI | 47898 |
| ChEMBL | CHEMBL417 |
| DrugBank | DB00445 |
| DrugCentral | 1030 |
| EPA CompTox | DTXSID0022987 |
| FDA SRS | 3Z8479ZZ5X |
| Human Metabolome Database | HMDB0014588 |
| KEGG | C11230 |
| PharmGKB | PA449476 |
| PubChem | 41867 |
| SureChEMBL | SCHEMBL8582 |
| ZINC | ZINC000003938704 |
CONTENTS