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Compound InformationSONAR Target prediction
Name:

Pentamidine Isethionate

Unique Identifier:LAT003H02
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C23H36N4O10S2
Molecular Weight:556.399 g/mol
X log p:15.108  (online calculus)
Lipinksi Failures1
TPSA18.46
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:6
Rotatable Bond Count:10
Canonical Smiles:NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1.OCCS(O)(=O)=O.OCCS(O)(=O)=O

Found: 5 nonactive as graph: single | with analogs << Back 1 2 3 4 5 Next >> 
Species: 4932
Condition: pdr22h
Replicates: 2
Raw OD Value: r im 0.6197±0.026163
Normalized OD Score: sc h 0.9233±0.0143738
Z-Score: -2.9660±1.04487
p-Value: 0.0130752
Z-Factor: -0.361855
Fitness Defect: 4.337
Bioactivity Statement: Nonactive
Experimental Conditions
Library:LATCA
Plate Number and Position:3|H2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.90 Celcius
Date:2007-03-08 YYYY-MM-DD
Plate CH Control (+):0.040175±0.00260
Plate DMSO Control (-):0.652475±0.01329
Plate Z-Factor:0.9465
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DBLink | Rows returned: 2
8813 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide; 2-hydroxyethanesulfonic acid
359323 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide; 2-hydroxyethanesulfonic acid

internal high similarity DBLink | Rows returned: 2
Prest857 1.0000
SPE01500641 1.0000

active | Cluster 86 | Additional Members: 5 | Rows returned: 1
SPE01500641 0

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