tasimelteon   Click here for help

GtoPdb Ligand ID: 7393

Synonyms: BMS-214778 | Hetlioz® | VEC-162
Approved drug
tasimelteon is an approved drug (FDA (2014), EMA (2015))
Compound class: Synthetic organic
Comment: Tasimelteon is a melatonin receptor agonist, activating both the MT1 and MT2 receptor subtypes equipotently. Ramelteon and agomelatine are also melatonin receptor agonist class drugs.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 38.33
Molecular weight 245.14
XLogP 1.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCC(=O)NCC1CC1c1cccc2c1CCO2
Isomeric SMILES CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2
InChI InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1
InChI Key PTOIAAWZLUQTIO-GXFFZTMASA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel