N-(4-FLUOROBENZYL)-[2-(4-METHANESULFONYLPHENYL)-5-METHYL-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]AMINE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key LUQJBJOLCWRJMQ-UHFFFAOYSA-N
Smiles Cc1c(NCc2ccc(F)cc2)nc(nc1C(F)(F)F)c3ccc(cc3)S(=O)(=O)C
InChI
InChI=1S/C20H17F4N3O2S/c1-12-17(20(22,23)24)26-19(14-5-9-16(10-6-14)30(2,28)29)27-18(12)25-11-13-3-7-15(21)8-4-13/h3-10H,11H2,1-2H3,(H,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17F4N3O2S
Molecular Weight 439.43
AlogP 5.19
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 80.33
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 22.4-44643681.39 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 22.4-44643681.39 - - -

Cross References

Resources Reference
ChEMBL CHEMBL257678
PubChem 44456615
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