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Compound InformationSONAR Target prediction
Name:

Pentamidine isethionate

Unique Identifier:Prest857
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: 3 nonactive as graph: single | with analogs 1 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 2080.0000±0
Normalized OD Score: sc h 1.0016±0
Z-Score: 0.0356±0
p-Value: 0.971602
Z-Factor: -6.43054
Fitness Defect: 0.0288
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:7|H4
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:24.10 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):951.5±923.27222
Plate DMSO Control (-):2006±543.99595
Plate Z-Factor:-4.4324
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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: 0

nonactive | Cluster 86 | Additional Members: 5 | Rows returned: 4
LOPAC 00389 0
SPE01500641 0
LAT004G04 0
LAT003H02 0

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