1-((4-(4,6-DIMETHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-4-(4-METHOXYBENZYLIDENEAMINO)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE

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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 JRTCVPRQIBPWLJ-LGJNPRDNSA-N
Smiles COc1ccc(\C=N\N2C(=S)N(CN3CCN(CC3)c4nc(C)cc(C)n4)N=C2C(F)(F)F)cc1
InChI
InChI=1S/C22H25F3N8OS/c1-15-12-16(2)28-20(27-15)31-10-8-30(9-11-31)14-32-21(35)33(19(29-32)22(23,24)25)26-13-17-4-6-18(34-3)7-5-17/h4-7,12-13H,8-11,14H2,1-3H3/b26-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25F3N8OS
Molecular Weight 506.55
AlogP 4.42
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 104.78
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brassica rapa subsp. oleifera
- - - - 30.6-67.7
Echinochloa crus-galli
- - - - 0-29.5

Cross References

Resources Reference
ChEMBL CHEMBL2229069
PubChem 46209902
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