5-CYCLOPROPYL-2-(3-FLUORO-3'-METHOXYBIPHENYL-4-YLAMINO)NICOTINIC 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 LVIDZXKWJBBXKN-UHFFFAOYSA-N
Smiles COc1cccc(c1)c2ccc(Nc3ncc(cc3C(=O)O)C4CC4)c(F)c2
InChI
InChI=1S/C22H19FN2O3/c1-28-17-4-2-3-14(9-17)15-7-8-20(19(23)11-15)25-21-18(22(26)27)10-16(12-24-21)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H,24,25)(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19FN2O3
Molecular Weight 378.4
AlogP 4.93
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
- 32.96 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 32.96 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263637
PubChem 24988290
SureChEMBL SCHEMBL729551
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