LITHIUM 3-(3-FLUORO-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 PRWGQNAMKAATAR-UHFFFAOYSA-M
Smiles [Li+].[O-]C(=O)c1ccncc1Nc2ccc(cc2F)c3cccc(OC(F)(F)F)c3
InChI
InChI=1S/C19H12F4N2O3.Li/c20-15-9-12(11-2-1-3-13(8-11)28-19(21,22)23)4-5-16(15)25-17-10-24-7-6-14(17)18(26)27;/h1-10,25H,(H,26,27);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H11F4LiN2O3
Molecular Weight 398.24
AlogP 5.7
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 71.45
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 199.99 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 199.99 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263635
PubChem 24987532
SureChEMBL SCHEMBL729152
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