N'-(PYRIDIN-4-YLMETHYLENE)-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE

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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 GQFYNALHLSPEMR-BRJLIKDPSA-N
Smiles FC(F)(F)c1cccc(Nc2ncccc2C(=O)N\N=C\c3ccncc3)c1
InChI
InChI=1S/C19H14F3N5O/c20-19(21,22)14-3-1-4-15(11-14)26-17-16(5-2-8-24-17)18(28)27-25-12-13-6-9-23-10-7-13/h1-12H,(H,24,26)(H,27,28)/b25-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H14F3N5O
Molecular Weight 385.34
AlogP 3.41
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 79.27
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 85.64
Rattus norvegicus
- - - - 45.92-70.16

Cross References

Resources Reference
ChEMBL CHEMBL2298264
PubChem 76327748
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