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Compound InformationSONAR Target prediction
Name:

Aminopterin

Unique Identifier:LOPAC 00621
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
Class:Antibiotic
Action:Inhibitor
Selectivity:Dihydrofolate reductase

Found: 24 nonactive as graph: single | with analogs [1] << Back 21 22 23 24 Next >> [24]
Species: 4932
Condition: tep1-2nd
Replicates: 2
Raw OD Value: r im 0.7525±0.0558614
Normalized OD Score: sc h 1.0393±0.0114966
Z-Score: 1.4869±0.418972
p-Value: 0.154183
Z-Factor: -2.23565
Fitness Defect: 1.8696
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:1|D5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:0.00 Celcius
Date:2005-07-07 YYYY-MM-DD
Plate CH Control (+):0.043575±0.00193
Plate DMSO Control (-):0.6548±0.02140
Plate Z-Factor:0.8949
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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: 4
LOPAC 00676 0.9798
LOPAC 00699 0.9798
SPE01500398 0.9848
SPE01500679 1.0000

nonactive | Cluster 5590 | Additional Members: 8 | Rows returned: 6
SPE01502020 0.415730337078652
Prest230 0.415730337078652
LAT006H10 0.395348837209302
LAT003B06 0
SPE01500679 0
LAT001H06 0

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