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Compound InformationSONAR Target prediction
Name:

Aminopterin

Unique Identifier:LAT003B06
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C19H20N8O5
Molecular Weight:420.254 g/mol
X log p:5.454  (online calculus)
Lipinksi Failures2
TPSA100.65
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:13
Rotatable Bond Count:10
Canonical Smiles:Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1

Found: 5 nonactive as graph: single | with analogs << Back 1 2 3 4 5 Next >> 
Species: 4932
Condition: pdr24h
Replicates: 2
Raw OD Value: r im 0.7077±0.0158392
Normalized OD Score: sc h 0.9944±0.0128706
Z-Score: -0.1489±0.575645
p-Value: 0.687274
Z-Factor: -9.96139
Fitness Defect: 0.375
Bioactivity Statement: Nonactive
Experimental Conditions
Library:LATCA
Plate Number and Position:3|B6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:27.10 Celcius
Date:2007-03-08 YYYY-MM-DD
Plate CH Control (+):0.040325±0.00248
Plate DMSO Control (-):0.695425±0.00719
Plate Z-Factor:0.9598
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DBLink | Rows returned: 6
2154 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
24194 disodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
169370 disodium (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
169371 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
3032277 (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
6337177 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid; sodium

internal high similarity DBLink | Rows returned: 2
LOPAC 00621 1.0000
SPE01500679 1.0000

active | Cluster 5590 | Additional Members: 8 | Rows returned: 1
SPE01500679 0

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