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Compound InformationSONAR 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 Failures0
TPSA86.74
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 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
Experimental Conditions
Library:Prestwick
Plate Number and Position:11|F6
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.20 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):853.5±701.09504
Plate DMSO Control (-):849±311.18603
Plate Z-Factor:-72.3031
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DBLink | Rows returned: 82 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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