N-(CYCLOHEXYLMETHYL)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE

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Synonyms
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 GMIANBJBVYZECH-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1ccc(cc1)c2nc(NCC3CCCCC3)cc(n2)C(F)(F)F
InChI
InChI=1S/C19H22F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)18-24-16(19(20,21)22)11-17(25-18)23-12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22F3N3O2S
Molecular Weight 413.46
AlogP 5.1
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 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 1480-675678.34 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1480-675678.34 - - -

Cross References

Resources Reference
ChEMBL CHEMBL270111
PubChem 44456666
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