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Compound InformationSONAR Target prediction
Name:

TRIAMCINOLONE

Unique Identifier:SPE01500586
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:367.22 g/mol
X log p:4.316  (online calculus)
Lipinksi Failures0
TPSA34.14
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:6
Rotatable Bond Count:2
Canonical Smiles:CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC43C)C1CC(O)C2(O)C(=O)CO
Source:semisynthetic
Therapeutics:glucocorticoid
Generic_name:Triamcinolone
Chemical_iupac_name:9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13
,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Drug_type:Approved Drug
Pharmgkb_id:PA451748
Kegg_compound_id:C07158
Drugbank_id:APRD00422
Melting_point:274 - 278 (dec) oC
H2o_solubility:80 mg/L
Logp:0.329
Cas_registry_number:124-94-7
Mass_spectrum:http://webbook.nist.gov/cgi/cbook.cgi?Spec=C124947&Index=0&Type=Mass&Large=on
Drug_category:Glucocorticoids; Anti-inflammatory Agents; Adrenergic Agents; ATC:A01AC01;
ATC:D07AB09; ATC:D07XB02; ATC:H02AB08; ATC:R01AD11; ATC:R03BA06; ATC:S01BA05
Indication:For the treatment of perennial and seasonal allergic rhinitis.
Pharmacology:Triamcinolone and its derivatives are synthetic glucocorticoids that are used for
their antiinflammatory or immunosuppressive properties.
Mechanism_of_action:The antiinflammatory actions of corticosteroids are thought to involve lipocortins,
phospholipase A2 inhibitory proteins which, through inhibition of 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.
Organisms_affected:Humans and other mammals

Found: 205 nonactive as graph: single | with analogs [1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [205]
Species: 4932
Condition: ARD1
Replicates: 2
Raw OD Value: r im 0.3745±0.00212132
Normalized OD Score: sc h 0.9525±0.00545382
Z-Score: -1.2159±0.103768
p-Value: 0.225278
Z-Factor: -1.34422
Fitness Defect: 1.4904
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:7|G3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.70 Celcius
Date:2008-07-10 YYYY-MM-DD
Plate CH Control (+):0.04125±0.00071
Plate DMSO Control (-):0.365675±0.01251
Plate Z-Factor:0.8701
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DBLink | Rows returned: 212 3 4 Next >> 
5544 9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopent
a[a]phenanthren-3-one
31307 (8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,1
1,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
5702125 (9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14
,15,16-octahydrocyclopenta[a]phenanthren-3-one
6432032 (11S,16R)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydr
ocyclopenta[a]phenanthren-3-one
6452518 (8S,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,1
2,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
6546953 (8S,9S,10S,11R,13S,14R,16S,17R)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,1
1,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

internal high similarity DBLink | Rows returned: 4
SPE01500304 0.9333
LOPAC 00728 0.9467
SPE01500144 0.9467
LOPAC 01262 1.0000

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

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