1,1'-(PIPERAZINE-1,4-DIYLBIS(METHYLENE))BIS(4-(3,4-DIMETHYLBENZYLIDENEAMINO)-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 HAEKTSFAKPBOKN-SMXMXQJSSA-N
Smiles Cc1ccc(\C=N\N2C(=S)N(CN3CCN(CN4N=C(N(\N=C\c5ccc(C)c(C)c5)C4=S)C(F)(F)F)CC3)N=C2C(F)(F)F)cc1C
InChI
InChI=1S/C30H32F6N10S2/c1-19-5-7-23(13-21(19)3)15-37-45-25(29(31,32)33)39-43(27(45)47)17-41-9-11-42(12-10-41)18-44-28(48)46(26(40-44)30(34,35)36)38-16-24-8-6-20(2)22(4)14-24/h5-8,13-16H,9-12,17-18H2,1-4H3/b37-15+,38-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H32F6N10S2
Molecular Weight 710.76
AlogP 8.58
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 133.06
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
- - - - 0-27.4
Echinochloa crus-galli
- - - - 1.5-28

Cross References

Resources Reference
ChEMBL CHEMBL2229056
PubChem 46210033
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