SB 649915   Click here for help

GtoPdb Ligand ID: 76

Synonyms: SB-649915
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 6
Topological polar surface area 63.69
Molecular weight 431.22
XLogP 3.66
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C1COc2c(N1)cc(cc2)CC1CCN(CC1)CCOc1cccc2c1ccc(n2)C
Isomeric SMILES O=C1COc2c(N1)cc(cc2)CC1CCN(CC1)CCOc1cccc2c1ccc(n2)C
InChI InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30)
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT1D receptor Hs Antagonist Antagonist 8.8 pKi - 1
pKi 8.8 [1]
5-HT1A receptor Hs Antagonist Antagonist 8.6 pKi - 1
pKi 8.6 [1]
5-HT1B receptor Hs Antagonist Antagonist 8.0 pKi - 1
pKi 8.0 [1]