| Synonyms: | |
| Status: | Approved (1979) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | L01DB02 |
| UNII: | ZS7284E0ZP |
Structure
| InChI Key | STQGQHZAVUOBTE-VGBVRHCVSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C27H29NO10 |
| Molecular Weight | 527.53 |
| AlogP | 1.03 |
| Hydrogen Bond Acceptor | 11.0 |
| Hydrogen Bond Donor | 5.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 185.84 |
| Molecular species | BASE |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 38.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | 1.83 | - | EXP |
| Henry's Law Constant | 1.43E-25 | atm-m3/mole | EST |
| Atmospheric OH Rate Constant | 1.42E-10 | cm3/molecule-sec | EST |
| Melting Point | 208-209 | deg C | EXP |
| Water Solubility | 39.2 | mg/L | EST |
| Vapor Pressure | 3.46E-22 | mm Hg | EST |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Protease
Metallo protease
Metallo protease MAM clan
Metallo protease M10A subfamily
|
- | 1900 | - | - | - |
Metabolites
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Leukemia, Myeloid, Acute | 4 | D015470 | FDA |
| Precursor Cell Lymphoblastic Leukemia-Lymphoma | 3 | D054198 | ClinicalTrials |
| Leukemia | 3 | D007938 | ClinicalTrials |
| Precursor Cell Lymphoblastic Leukemia-Lymphoma | 3 | D054198 | ClinicalTrials |
| Lymphoma, Non-Hodgkin | 3 | D008228 | ClinicalTrials |
| Renal Insufficiency, Chronic | 3 | D051436 | ClinicalTrials |
| Sarcoma, Kaposi | 3 | D012514 | ClinicalTrials |
| Precursor Cell Lymphoblastic Leukemia-Lymphoma | 3 | D054198 | ClinicalTrials |
| Hepatitis B, Chronic | 3 | D019694 | ClinicalTrials |
| Leukemia, Myeloid | 2 | D007951 | ClinicalTrials |
| Anemia, Refractory | 2 | D000753 | ClinicalTrials |
| Myelodysplastic Syndromes | 2 | D009190 | ClinicalTrials |
| Leukemia, Myelogenous, Chronic, BCR-ABL Positive | 1 | D015464 | ClinicalTrials |
| Leukemia, Biphenotypic, Acute | 1 | D015456 | ClinicalTrials |
| Thrombocythemia, Essential | 1 | D013920 | ClinicalTrials |
| Hematologic Neoplasms | 1 | D019337 | ClinicalTrials |
| Primary Myelofibrosis | 1 | D055728 | ClinicalTrials |
| Polycythemia Vera | 1 | D011087 | ClinicalTrials |
Related Entries
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 20830-81-3 |
| ChEBI | 41977 |
| ChEMBL | CHEMBL178 |
| DrugBank | DB00694 |
| DrugCentral | 786 |
| EPA CompTox | DTXSID7022883 |
| FDA SRS | ZS7284E0ZP |
| Human Metabolome Database | HMDB0014832 |
| Guide to Pharmacology | 7063 |
| KEGG | C01907 |
| PDB | DM1 |
| PharmGKB | PA449212 |
| PubChem | 30323 |
| SureChEMBL | SCHEMBL3041 |
| ZINC | ZINC000003917708 |
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