(E)-N'-BENZYLIDENE-2-(3-(TRIFLUOROMETHYL)PHENYLAMINO)NICOTINOHYDRAZIDE

/static/temp/default.svg Search structure
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 BQJZEXIJNJEVFQ-DHRITJCHSA-N
Smiles FC(F)(F)c1cccc(Nc2ncccc2C(=O)N\N=C\c3ccccc3)c1
InChI
InChI=1S/C20H15F3N4O/c21-20(22,23)15-8-4-9-16(12-15)26-18-17(10-5-11-24-18)19(28)27-25-13-14-6-2-1-3-7-14/h1-13H,(H,24,26)(H,27,28)/b25-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15F3N4O
Molecular Weight 384.35
AlogP 4.56
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 66.38
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 66.15
Rattus norvegicus
- - - - 21.19-60.35

Cross References

Resources Reference
ChEMBL CHEMBL2298249
PubChem 76309601
CONTENTS