| Compound Information | SONAR Target prediction |
| Name: | Beclomethasone dipropionate |
| Unique Identifier: | Prest990 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C28ClH37O7 |
| Molecular Weight: | 485.764 g/mol |
| X log p: | 4.813 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 86.74 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 7 |
| Rotatable Bond Count: | 8 |
| Canonical Smiles: | CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C |
| Generic_name: | Beclomethasone |
| Chemical_iupac_name: | [9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12, 14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA448547 |
| Kegg_compound_id: | C06842 |
| Drugbank_id: | APRD00564 |
| Melting_point: | 117-120oC |
| H2o_solubility: | 49.39 mg/L |
| Logp: | 3.795 |
| Cas_registry_number: | 4419-39-0 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C4419390&Index=0&Type=Mass&Large=on |
| Drug_category: | Antiarrhythmic Agents; Glucocorticoids; Anti-inflammatory Agents; Corticosteroids; ATC:A07EA07; ATC:D07AC15; ATC:R01AD01; ATC:R03BA01 |
| Indication: | For the maintenance treatment of asthma as prophylactic therapy in patients 5 years of age and older |
| Pharmacology: | Beclomethasone, a synthetic halogenated glucocorticoid with antiinflammatory and vasoconstrictive effects, is used for treating steroid-dependent asthma, allergic or nonallergic rhinitis, or recurrent nasal polyps. |
| Mechanism_of_action: | Unbound corticosteroids cross cell membranes and bind with high affinity to specific cytoplasmic receptors. The result includes inhibition of leukocyte infiltration at the site of inflammation, interference in the function of mediators of inflammatory response, suppression of humoral immune responses, and reduction in edema or scar tissue. The antiinflammatory actions of corticosteroids are thought to involve phospholipase A2 inhibitory proteins, lipocortins, which control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes. |
| Organisms_affected: | Humans and other mammals |
| Found: 2 nonactive | as graph: single | with analogs | 1 2 Next >> |
| Species: | 9606 |
| Condition: | TMPPre001 |
| Replicates: | 2 |
| Raw OD Value: r im | 967.0000±0 |
| Normalized OD Score: sc h | 0.9418±0 |
| Z-Score: | -1.3111±0 |
| p-Value: | 0.189813 |
| Z-Factor: | -8.19184 |
| Fitness Defect: | 1.6617 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 8 | 1 2 Next >> |
| 2307 | [2-(9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopent a[a]phenanthren-17-yl)-2-oxo-ethyl] propanoate |
| 21700 | [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,1 1,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] propanoate |
| 65877 | [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7 ,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate |
| 146777 | [2-[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,1 2,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] propanoate |
| 6551033 | [2-[(8S,9S,10S,11R,13R,14S,16S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,1 1,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] propanoate |
| 6574942 | [2-[(8R,9R,10R,11S,13R,14R,16R,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,1 1,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] propanoate |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 1865 | Additional Members: 13 | Rows returned: 2 |
| SPE01500136 | 0.494845360824742 |
| SPE01503210 | 0.355555555555556 |
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