Compound Information | SONAR Target prediction | Name: | SIMVASTATIN | Unique Identifier: | SPE01504236 | MolClass: | Checkout models in ver1.5 and ver1.0 | Molecular Formula: | | Molecular Weight: | 380.264 g/mol | X log p: | 5.565 (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)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12 | Source: | synthetic | Therapeutics: | antihyperlipidemic, HMGCoA reductase inhibitor | 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: |
CHS7 |
Replicates: |
2 |
Raw OD Value: r im |
0.4104±0.0197283 |
Normalized OD Score: sc h |
0.7904±0.0253825 |
Z-Score: |
-6.7016±0.267921 |
p-Value: |
0.0000000000398074 |
Z-Factor: |
0.157799 |
Fitness Defect: |
23.947 |
Bioactivity Statement: |
Active |
Experimental Conditions | | Library: | SPECMTS3 | Plate Number and Position: | 3|C9 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 24.40 Celcius | Date: | 2008-02-21 YYYY-MM-DD | Plate CH Control (+): | 0.04115±0.00118 | Plate DMSO Control (-): | 0.5148±0.01752 | Plate Z-Factor: | 0.8653 |
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2854 |
[8-[2-(4-hydroxy-6-oxo-oxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate |
3962 |
[8-[2-(4-hydroxy-6-oxo-oxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate |
53232 |
[(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 |
54454 |
[(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] 2,2-dimethylbutanoate |
64715 |
[(1S,7R,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen -1-yl] (2S)-2-methylbutanoate |
129467 |
[8-[2-(4-hydroxy-6-oxo-oxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-hydroxybutanoate |
internal high similarity DBLink | Rows returned: 3 | |
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