2-CHLORO-4-ISOPROPYLAMINO-6-(2-CHLORO-5-PYRIDYLMETHYLAMINO)-1,3,5-TRIAZINE

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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 PWSHWERTQOCDRK-UHFFFAOYSA-N
Smiles CC(C)Nc1nc(Cl)nc(NCc2ccc(Cl)nc2)n1
InChI
InChI=1S/C12H14Cl2N6/c1-7(2)17-12-19-10(14)18-11(20-12)16-6-8-3-4-9(13)15-5-8/h3-5,7H,6H2,1-2H3,(H2,16,17,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14Cl2N6
Molecular Weight 313.19
AlogP 3.49
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 75.62
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria solani
- - - - 0-0
Blumeria graminis f. sp. tritici
- - - - 0-90
Brassica napus
- - - - 100-100
Echinochloa crus-galli
- - - - 68.6-68.9
Phaeosphaeria nodorum
- - - - 0
Phytophthora infestans
- - - - 0-0
Plasmopara viticola
- - - - 0-0
Puccinia triticina
- - - - 0-100
Pyrenophora teres
- - - - 0-0

Cross References

Resources Reference
ChEMBL CHEMBL2228789
PubChem 56654219
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