2-(3,5-DIFLUORO-3'-METHOXYBIPHENYL-4-YLAMINO)-5-ETHYLNICOTINIC ACID

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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 CKYAQBHJTNSQAU-UHFFFAOYSA-N
Smiles CCc1cnc(Nc2c(F)cc(cc2F)c3cccc(OC)c3)c(c1)C(=O)O
InChI
InChI=1S/C21H18F2N2O3/c1-3-12-7-16(21(26)27)20(24-11-12)25-19-17(22)9-14(10-18(19)23)13-5-4-6-15(8-13)28-2/h4-11H,3H2,1-2H3,(H,24,25)(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H18F2N2O3
Molecular Weight 384.38
AlogP 5.25
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 71.45
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 11.99 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 11.99 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263640
PubChem 24987910
SureChEMBL SCHEMBL727816
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