1,1'-(PIPERAZINE-1,4-DIYLBIS(METHYLENE))BIS(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 RIDGCPBVMDLPMQ-KTGRAOHMSA-N
Smiles COc1ccc(\C=N\N2C(=S)N(CN3CCN(CN4N=C(N(\N=C\c5ccc(OC)cc5)C4=S)C(F)(F)F)CC3)N=C2C(F)(F)F)cc1
InChI
InChI=1S/C28H28F6N10O2S2/c1-45-21-7-3-19(4-8-21)15-35-43-23(27(29,30)31)37-41(25(43)47)17-39-11-13-40(14-12-39)18-42-26(48)44(24(38-42)28(32,33)34)36-16-20-5-9-22(46-2)10-6-20/h3-10,15-16H,11-14,17-18H2,1-2H3/b35-15+,36-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28F6N10O2S2
Molecular Weight 714.71
AlogP 6.6
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 12.0
Polar Surface Area 151.51
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 48.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brassica rapa subsp. oleifera
- - - - 0-29.5
Echinochloa crus-galli
- - - - 5.5-25.5

Cross References

Resources Reference
ChEMBL CHEMBL2229055
PubChem 46210032
CONTENTS