A412997   Click here for help

GtoPdb Ligand ID: 3301

Synonyms: A-412,997 | A-412997
Compound class: Synthetic organic
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 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 45.23
Molecular weight 309.18
XLogP 2.32
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C(Nc1cccc(c1)C)CN1CCC(CC1)c1ccccn1
Isomeric SMILES O=C(Nc1cccc(c1)C)CN1CCC(CC1)c1ccccn1
InChI InChI=1S/C19H23N3O/c1-15-5-4-6-17(13-15)21-19(23)14-22-11-8-16(9-12-22)18-7-2-3-10-20-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,21,23)
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
D4 receptor Hs Agonist Full agonist 8.1 pKi - 1
pKi 8.1 (Ki 7.9x10-9 M) [1]
D4 receptor Rn Agonist Agonist 8.1 pKi - 1
pKi 8.1 (Ki 7.9x10-9 M) [1]