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Compound InformationSONAR Target prediction
Name:

AMINOPTERIN

Unique Identifier:SPE01500679
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:420.254 g/mol
X log p:5.705  (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
Source:synthetic; NSC-739
Therapeutics:antineoplastic, antirheumatic, folic acid antagonist

Found: 191 nonactive | as graph: single | with analogs [1] << Back 111 112 113 114 115 116 117 118 119 120  Next >> [191]
Species: 4932
Condition: CHS3
Replicates: 2
Raw OD Value: r im 0.6488±0.00169706
Normalized OD Score: sc h 0.9952±0.0140763
Z-Score: -0.2304±0.658184
p-Value: 0.65038
Z-Factor: -16.6274
Fitness Defect: 0.4302
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:13|A6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.90 Celcius
Date:2008-06-20 YYYY-MM-DD
Plate CH Control (+):0.04035±0.00095
Plate DMSO Control (-):0.636925±0.01683
Plate Z-Factor:0.8810
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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 0.9848
LOPAC 00699 0.9848
SPE01500398 0.9848
LOPAC 00621 1.0000

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

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