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 ARMRQFUNPQZEBQ-BJTNWVBWSA-N
Smiles Oc1ccccc1\C(=N\NC(=O)Nc2ccc(F)cc2)\C=C\c3ccccc3
InChI
InChI=1S/C22H18FN3O2/c23-17-11-13-18(14-12-17)24-22(28)26-25-20(19-8-4-5-9-21(19)27)15-10-16-6-2-1-3-7-16/h1-15,27H,(H2,24,26,28)/b15-10+,25-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18FN3O2
Molecular Weight 375.4
AlogP 4.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 73.72
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Anticonvulsant activity in Mus musculus albino (mouse) assessed as protection against maximal electroshock-induced seizures at 30 mg/kg, ip administered 30 min prior to electro shock-challenge measured for 2 min relative to phenytoin Mus musculus 28.96 %
Anticonvulsant activity in Mus musculus albino (mouse) assessed as protection against maximal electroshock-induced seizures at 30 mg/kg, ip administered 30 min prior to electro shock-challenge measured for 2 min relative to control Mus musculus 23.16 %

Cross References

Resources Reference
ChEMBL CHEMBL2234138