4-CHLORO-2-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-5-(4-(5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)PIPERAZIN-1-YL)PYRIDAZIN-3(2H)-ONE

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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 NJAVHSORYSVNBM-UHFFFAOYSA-N
Smiles FC(F)(F)c1ccc(nc1)N2CCN(CC2)C3=C(Cl)C(=O)N(N=C3)c4c(Cl)cc(cc4Cl)C(F)(F)F
InChI
InChI=1S/C21H14Cl3F6N5O/c22-13-7-12(21(28,29)30)8-14(23)18(13)35-19(36)17(24)15(10-32-35)33-3-5-34(6-4-33)16-2-1-11(9-31-16)20(25,26)27/h1-2,7-10H,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14Cl3F6N5O
Molecular Weight 572.72
AlogP 5.85
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 52.04
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 2870 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 2870 -

Cross References

Resources Reference
ChEMBL CHEMBL2297982
PubChem 2741467
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