[2-(4-METHANESULFONYLPHENYL)-5-ETHYL-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]THIOPHEN-2-YLMETHYLAMINE

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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 CDYDNSAEJNAEKC-UHFFFAOYSA-N
Smiles CCc1c(NCc2cccs2)nc(nc1C(F)(F)F)c3ccc(cc3)S(=O)(=O)C
InChI
InChI=1S/C19H18F3N3O2S2/c1-3-15-16(19(20,21)22)24-17(12-6-8-14(9-7-12)29(2,26)27)25-18(15)23-11-13-5-4-10-28-13/h4-10H,3,11H2,1-2H3,(H,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18F3N3O2S2
Molecular Weight 441.49
AlogP 5.18
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 108.57
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 120.9-8271418.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 120.9-8271418.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL270517
PubChem 44456662
CONTENTS