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 CQWSHKKVXZDXCR-UHFFFAOYSA-N
Smiles Cc1ccc(Nc2nnc(Sc3ccc(cc3)S(=O)(=O)N)s2)cc1
InChI
InChI=1S/C15H14N4O2S3/c1-10-2-4-11(5-3-10)17-14-18-19-15(23-14)22-12-6-8-13(9-7-12)24(16,20)21/h2-9H,1H3,(H,17,18)(H2,16,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14N4O2S3
Molecular Weight 378.49
AlogP 3.71
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 159.88
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Anticonvulsant activity in Rattus norvegicus Wistar albino (rat) assessed as protection against maximal electroshock-induced convulsion at 30 mg/kg, ip measured after 30 min Rattus norvegicus 50.0 %
Anticonvulsant activity in Rattus norvegicus Wistar albino (rat) assessed as inhibition of pentyleneterazole-induced colonic convulsion measured as onset of convulsion at 30 mg/kg, ip pretreated 30 min prior to pentylenetetrazole challenge (Rvb = 48.25 +/- 0.01 sec) Rattus norvegicus 170.26 s
Anticonvulsant activity in Rattus norvegicus Wistar albino (rat) assessed as reduction in pentyleneterazole-induced mortality at 30 mg/kg, ip pretreated 30 min prior to pentylenetetrazole challenge Rattus norvegicus None
Antidepressant activity in Mus musculus (mouse) assessed as increase in mobile phase at 30 mg/kg, ip measured after 30 min by tail suspension test Mus musculus 42.21 %
Antidepressant activity in Mus musculus (mouse) assessed as decrease in immobility at 30 mg/kg, ip measured after 30 min by despair swim test Mus musculus 51.54 %
Analgesic activity in Mus musculus balb/cj (mouse) assessed as preference to open arm at 30 mg/kg, ip measured after 30 min by elevated pluze maze test Mus musculus 18.25 %
Analgesic activity in Mus musculus balb/cj (mouse) assessed as time spent in open arm at 30 mg/kg, ip measured after 30 min by elevated pluze maze test (Rvb = 12.25 +/- 0.02 sec) Mus musculus 45.69 s
Analgesic activity in Mus musculus Swiss (mouse) assessed as time spent in light chamber at 30 mg/kg, ip measured after 30 min by light and dark model test (Rvb = 130.2 +/- 0.01 sec) Mus musculus 190.25 s
Anticonvulsant activity in Rattus norvegicus Wistar albino (rat) assessed as duration of tonic hind limb extensor at 30 mg/kg, ip measured after 30 min by maximal electroshock-induced convulsion test (Rvb = 15.71 +/- 0.01 sec) Rattus norvegicus 4.52 s

Cross References

Resources Reference
ChEMBL CHEMBL2261767
PubChem 52921310