Compound Information | SONAR Target prediction | Name: | Mevinolin | Unique Identifier: | LAT006B08 | MolClass: | Checkout models in ver1.5 and ver1.0 | Molecular Formula: | C24H36O5 | Molecular Weight: | 368.254 g/mol | X log p: | 6.185 (online calculus) | Lipinksi Failures | 1 | TPSA | 52.6 | Hydrogen Bond Donor Count: | 0 | Hydrogen Bond Acceptors Count: | 5 | Rotatable Bond Count: | 7 | Canonical Smiles: | CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12 | Generic_name: | Simvastatin | Chemical_iupac_name: | [8-[2-(4-hydroxy-6-oxo-tetrahydropyran-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahyd ronaphthalen-1-yl]2,2-dimethylbutanoate | Drug_type: | Approved Drug | Pharmgkb_id: | PA451363 | Kegg_compound_id: | D00434 | Drugbank_id: | APRD00104 | Melting_point: | 135-138oC | H2o_solubility: | 0.76 mg/L | Logp: | 4.937 | Cas_registry_number: | 79902-63-9 | Drug_category: | Antilipemic Agents; Anticholesteremic Agents; HMG-CoA Reductase Inhibitors; ATC:C10AA01 | Indication: | For the treatment of hypercholesterolemia. | Pharmacology: | Simvastatin, the methylated form of lovastatin, is an oral antilipemic agent which inhibits HMG-CoA reductase. simvastatin is used in the treatment of primary hypercholesterolemia and is effective in reducing total and LDL-cholesterol as well as plasma triglycerides and apolipoprotein B. | Mechanism_of_action: | The 6-membered lactone ring of simvastatin is hydrolyzed in vivo to generate mevinolinic acid, an active metabolite structurally similar to HMG-CoA (hydroxymethylglutaryl CoA). Once hydrolyzed, simvastatin competes with HMG-CoA for HMG-CoA reductase, a hepatic microsomal enzyme. Interference with the activity of this enzyme reduces the quantity of mevalonic acid, a precursor of cholesterol. | Organisms_affected: | Humans and other mammals |
Species: |
4932 |
Condition: |
pdr22h |
Replicates: |
2 |
Raw OD Value: r im |
0.5582±0.00353553 |
Normalized OD Score: sc h |
0.8331±0.00260946 |
Z-Score: |
-6.4994±0.982779 |
p-Value: |
0.0000000032296 |
Z-Factor: |
0.64756 |
Fitness Defect: |
19.5509 |
Bioactivity Statement: |
Active |
Experimental Conditions | | Library: | LATCA | Plate Number and Position: | 6|B8 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 27.00 Celcius | Date: | 2007-03-08 YYYY-MM-DD | Plate CH Control (+): | 0.041575±0.00220 | Plate DMSO Control (-): | 0.6727000000000001±0.01163 | Plate Z-Factor: | 0.9515 |
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3012115 |
[(1S,3R,7R,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronap hthalen-1-yl] (2S)-2-methylbutanoate; (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-do decahydro-1H-cyclopenta[a]phenanthren-3-ol |
3727647 |
[8-[2-(4-hydroxy-6-oxo-oxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2-methylbutanoate |
4677798 |
[8-[2-(4-hydroxy-6-oxo-oxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate |
5702286 |
[(1S,7R,8aR)-8-[2-[(4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate |
6419910 |
[(1S,3R,7R,8S,8aR)-8-[2-[(4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphth alen-1-yl] 2,2-dimethylbutanoate |
6420024 |
[(1S,3R,7R,8S,8aR)-8-[2-[(4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphth alen-1-yl] (2S)-2-methylbutanoate |
internal high similarity DBLink | Rows returned: 7 | 1 2 Next >> |
active | Cluster 2780 | Additional Members: 9 | Rows returned: 5 | |
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