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Compound InformationSONAR Target prediction
Name:

Methiothepin mesylate

Unique Identifier:LOPAC 00521
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C21H28N2O3S3
Molecular Weight:424.434 g/mol
X log p:15.562  (online calculus)
Lipinksi Failures1
TPSA57.08
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:2
Canonical Smiles:CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.CS(O)(=O)=O
Class:Serotonin
Action:Antagonist
Selectivity:5-HT1E, 5-HT1F, 5-HT6

Found: 10 active | as graph: single | with analogs 2 3 4 5 6 7 8 9 10 Next >> 
Species: 4932
Condition: CIN2
Replicates: 2
Raw OD Value: r im 0.4716±0.422213
Normalized OD Score: sc h 0.5740±0.518687
Z-Score: -30.4899±36.2945
p-Value: 0.000000697212
Z-Factor: -2.77232
Fitness Defect: 14.1762
Bioactivity Statement: Outlier
Experimental Conditions
Library:Lopac
Plate Number and Position:11|A5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.90 Celcius
Date:2005-12-07 YYYY-MM-DD
Plate CH Control (+):0.27185±0.19856
Plate DMSO Control (-):0.80845±0.01210
Plate Z-Factor:0.9541
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DBLink | Rows returned: 3
3039995
3058103
6604127

internal high similarity DBLink | Rows returned: 0

active | Cluster 5447 | Additional Members: 4 | Rows returned: 2
LOPAC 00294 0.301587301587302
SPE01503637 0

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