Ligand id: 8308

Name: dasotraline

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 26.02
Molecular weight 291.06
XLogP 5.48
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
To date, IC50 values for the inhibition of monoamine transporters by dasotraline has only been reported in a meeting abstract (Schreiber R, Lew R, Hardy L, Cremers T, et al (2009) Pharmacological characterization of the triple monoamine transporter inhibitor SEP-225289. Society for Neuroscience (Abstract no. 549.8/X2)). IC50s for inhibiton of rat SERT, NET and DAT are 11, 6 and 4nM respectively.
In vivo drug occupancy has been evaluated as a more accurate indication of a drug's transporter binding profile. PET results show that dasotraline ocupies ~85% of dopamine transporter sites, whereas serotonin transporter occupancy was too low to calculate accurately [2]. This result is despite in vitro binding to each transporter being similar.