ETHYL 4-(4-(3-(2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE

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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 VEMGOFHYTBUIGN-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(NC(=S)Nc3c(F)cccc3C(F)(F)F)cc2
InChI
InChI=1S/C22H20F4N4O2S2/c1-3-32-19(31)16-11(2)27-20(33)29-17(16)12-7-9-13(10-8-12)28-21(34)30-18-14(22(24,25)26)5-4-6-15(18)23/h4-10,17H,3H2,1-2H3,(H2,27,29,33)(H2,28,30,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20F4N4O2S2
Molecular Weight 512.54
AlogP 6.39
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 138.6
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 0-30

Cross References

Resources Reference
ChEMBL CHEMBL2260319
PubChem 76333741
CONTENTS