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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 1 2 3 4 5 Next >> 
Species: 4932
Condition: pdr18h
Replicates: 2
Raw OD Value: r im 0.5801±0.00629325
Normalized OD Score: sc h 0.9234±0.023318
Z-Score: -2.0513±0.816321
p-Value: 0.0745248
Z-Factor: -0.852072
Fitness Defect: 2.5966
Bioactivity Statement: Nonactive
Experimental Conditions
Library:LATCA
Plate Number and Position:3|H2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.20 Celcius
Date:2007-03-08 YYYY-MM-DD
Plate CH Control (+):0.039675±0.00190
Plate DMSO Control (-):0.63455±0.01440
Plate Z-Factor:0.9167
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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

nonactive | Cluster 86 | Additional Members: 5 | Rows returned: 4
LOPAC 00389 0
SPE01500641 0
Prest857 0
LAT004G04 0

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