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 RJBYGLXLDAHXFU-JXMROGBWSA-N
Smiles CC(=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)\C=C\c2ccc(Br)cc2)C
InChI
InChI=1S/C24H25BrO4/c1-16(2)11-12-28-23-14-20(29-15-17(3)4)13-22(27)24(23)21(26)10-7-18-5-8-19(25)9-6-18/h5-11,13-15,27H,12H2,1-4H3/b10-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25BrO4
Molecular Weight 457.36
AlogP 6.57
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 55.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Antidepressant activity in Kunming Mus musculus (mouse) assessed as decrease in immobility time at 10 mg/kg, ip administered 30 min prior to testing measured after 2 to 6 min by forced swimming test (Rvb = 116.7 +/- 12.3 secs) relative to untreated control Mus musculus 38.3 %
Antidepressant activity in Kunming Mus musculus (mouse) assessed as immobility time at 10 mg/kg, ip administered 30 min prior to testing measured after 2 to 6 min by tail suspension test (Rvb = 130.5 +/- 9.6 secs) Mus musculus 106.3 s

Cross References

Resources Reference
ChEMBL CHEMBL2296561
PubChem 76309471