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Compound InformationSONAR Target prediction
Name:

Roxithromycin

Unique Identifier:Prest1046
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C41H76N2O15
Molecular Weight:761.451 g/mol
X log p:-1.85  (online calculus)
Lipinksi Failures2
TPSA115.74
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:15
Rotatable Bond Count:13
Canonical Smiles:CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)
(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O

Found: 3 nonactive as graph: single | with analogs 1 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 1026.0000±0
Normalized OD Score: sc h 0.9478±0
Z-Score: -1.1765±0
p-Value: 0.239386
Z-Factor: -8.67481
Fitness Defect: 1.4297
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:11|F5
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.20 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):853.5±701.09504
Plate DMSO Control (-):849±311.18603
Plate Z-Factor:-72.3031
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DBLink | Rows returned: 101 2 Next >> 
5106 6-(4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4
,6-dimethyl-oxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan
-2-one
54548 (3R,4S,5S,6R,7R,9R,11S,12R,13R,14R)-6-(4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-14-ethyl-7,12,13
-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,1
1,13-hexamethyl-1-oxacyclotetradecan-2-one
444037 (3R,4S,5S,6R,7R,9R,11S,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14
-ethyl-7,12,13-trihydroxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-10-(2-methoxye
thoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
5362068 (3R,4S,5S,6R,7R,9R,10E,11S,12R,13R,14R)-6-(4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-14-ethyl-7,1
2,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7
,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
5480431 (3R,4S,5S,6R,7R,9R,10E,11S,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]ox
y-14-ethyl-7,12,13-trihydroxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-10-(2-meth
oxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
5480438 (3R,4S,5S,6R,7R,9R,10E,12R,13R,14R)-6-(4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-14-ethyl-7,12,13
-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,1
1,13-hexamethyl-1-oxacyclotetradecan-2-one

internal high similarity DBLink | Rows returned: 0

active | Cluster 14145 | Additional Members: 11 | Rows returned: 1
SPE01501176 0.195652173913043

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