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Compound InformationSONAR Target prediction
Name:

Betamethasone

Unique Identifier:LAT001E07
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C22FH29O5
Molecular Weight:363.231 g/mol
X log p:4.005  (online calculus)
Lipinksi Failures0
TPSA34.14
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:2
Canonical Smiles:CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
Generic_name:Betamethasone
Chemical_iupac_name:9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13
,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Drug_type:Approved Drug
Pharmgkb_id:PA448605
Kegg_compound_id:C06848
Drugbank_id:APRD00513
Melting_point:231-234oC
H2o_solubility:Insoluble
Logp:1.772
Cas_registry_number:378-44-9
Drug_category:Corticosteroid; Glucocorticoids; Anti-inflammatory, steroidal; Immunosuppressants;
ATC:A07EA04; ATC:C05AA05; ATC:D07AC01; ATC:D07XC01; ATC:H02AB01; ATC:R01AD06;
ATC:R03BA04; ATC:S01BA06; ATC:S01CB04; ATC:S02BA07; ATC:S03BA03
Indication:Topical use (cream, lotion and ointment): for relief of the inflammatory and
pruritic manifestations of corticosteroid-responsive dermatoses
Topical use (foam): relief of the inflammatory and pruritic manifestations of
corticosteroid-responsive dermatoses of the scalp
Systemic use: for the treatment of edocrine disorders, rheumatic disorders,
collagen diseases, dermatological diseases, allergic states, ophthalmic diseases,
respiratory diseases, hematologic disorders, neoplastic diseases, edematous states,
gastrointestinal diseases, tuberculous meningitis and trichinosis.
Pharmacology:Betamethasone and its derivatives, betamethasone sodium phosphate and betamethasone
acetate, are synthetic glucocorticoids. Used for its antiinflammatory or
immunosuppressive properties, betamethasone is combined with a mineralocorticoid to
manage adrenal insufficiency and is used in the form of betamethasone benzoate,
betamethasone dipropionate, or betamethasone valerate for the treatment of
inflammation due to corticosteroid-responsive dermatoses. Betamethasone and
clotrimazole are used together to treat cutaneous tinea infections.
Mechanism_of_action:Betamethasone is a glucocorticoid receptor agonist. The antiinflammatory actions of
corticosteroids are thought to involve lipocortins, phospholipase A2 inhibitory
proteins which, through inhibition arachidonic acid, control the biosynthesis of
prostaglandins and leukotrienes. The immune system is suppressed by corticosteroids
due to a decrease in the function of the lymphatic system, a reduction in
immunoglobulin and complement concentrations, the precipitation of lymphocytopenia,
and interference with antigen-antibody binding. Betamethasone binds to plasma
transcortin, and it becomes active when it is not bound to transcortin.
Organisms_affected:Humans and other mammals

Found: 5 nonactive as graph: single | with analogs 2 3 4 5 Next >> 
Species: 4932
Condition: pdr18h
Replicates: 2
Raw OD Value: r im 0.6325±0.019799
Normalized OD Score: sc h 1.0177±0.0163432
Z-Score: 0.6595±0.506493
p-Value: 0.536008
Z-Factor: -6.64321
Fitness Defect: 0.6236
Bioactivity Statement: Nonactive
Experimental Conditions
Library:LATCA
Plate Number and Position:1|E7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.90 Celcius
Date:2007-03-08 YYYY-MM-DD
Plate CH Control (+):0.040175±0.00183
Plate DMSO Control (-):0.629975±0.20881
Plate Z-Factor:-0.0737
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DBLink | Rows returned: 292 3 4 5 Next >> 
3003 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopent
a[a]phenanthren-3-one
5743 (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,1
1,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
9562 (9R,11S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocycl
openta[a]phenanthren-3-one
9782 (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,1
1,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
127516 (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,
15,16-octahydrocyclopenta[a]phenanthren-3-one
134644 disodium
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15
,16-octahydrocyclopenta[a]phenanthrene-11,17-diolate

internal high similarity DBLink | Rows returned: 3
LOPAC 00728 1.0000
Prest703 1.0000
SPE01500144 1.0000

active | Cluster 9739 | Additional Members: 15 | Rows returned: 1
Prest25 0.376470588235294

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