| Compound Information | SONAR Target prediction | | Name: | BETAMETHASONE 17,21-DIPROPIONATE | | Unique Identifier: | SPE01503210 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 467.294 g/mol | | X log p: | 4.522 (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(F)C(O)CC21C | | Source: | semisynthetic | | Therapeutics: | glucocorticoid, antiinflammatory |
| Species: |
4932 |
| Condition: |
NTH1 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.7104±0.00205061 |
| Normalized OD Score: sc h |
0.9909±0.000657295 |
| Z-Score: |
-0.4737±0.00527849 |
| p-Value: |
0.635718 |
| Z-Factor: |
-7.06927 |
| Fitness Defect: |
0.453 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 20|A8 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 24.80 Celcius | | Date: | 2008-01-23 YYYY-MM-DD | | Plate CH Control (+): | 0.041425000000000003±0.00101 | | Plate DMSO Control (-): | 0.67995±0.01547 | | Plate Z-Factor: | 0.9257 |
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ps
pdf |
| 21800 |
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-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 |
| 63049 |
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-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 |
| 71470 |
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-
6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate |
| 111080 |
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7
,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate |
| 111111 |
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7
,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate |
| 135410 |
[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-methoxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11
,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate |
| internal high similarity DBLink | Rows returned: 3 | |
| active | Cluster 1865 | Additional Members: 13 | Rows returned: 2 | |
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