LITHIUM 3-(3'-METHOXY-3-(TRIFLUOROMETHOXY)BIPHENYL-4-YLAMINO)ISONICOTINATE

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Molecule Category Salt-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 RSJSPBIUPPWAFS-UHFFFAOYSA-M
Smiles [Li+].COc1cccc(c1)c2ccc(Nc3cnccc3C(=O)[O-])c(OC(F)(F)F)c2
InChI
InChI=1S/C20H15F3N2O4.Li/c1-28-14-4-2-3-12(9-14)13-5-6-16(18(10-13)29-20(21,22)23)25-17-11-24-8-7-15(17)19(26)27;/h2-11,25H,1H3,(H,26,27);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14F3LiN2O4
Molecular Weight 410.27
AlogP 5.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 80.68
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 14 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 14 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263634
PubChem 24987187
SureChEMBL SCHEMBL729455
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