LY86057   Click here for help

GtoPdb Ligand ID: 184

Synonyms: LY 86057 | LY-86057
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 65.56
Molecular weight 342.19
XLogP 2.13
No. Lipinski's rules broken 0
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Canonical SMILES CC(C(OC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3)C)O
Isomeric SMILES CC(C(OC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3)C)O
InChI InChI=1S/C20H26N2O3/c1-11(23)12(2)25-20(24)14-7-16-15-5-4-6-17-19(15)13(9-21-17)8-18(16)22(3)10-14/h4-6,9,11-12,14,16,18,21,23H,7-8,10H2,1-3H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT2A receptor Hs Antagonist Antagonist 9.2 pKi - 1
pKi 9.2 [1]
5-HT2B receptor Rn Antagonist Antagonist 7.9 pKi - 2
pKi 7.9 [2]
5-HT2A receptor Rn Antagonist Antagonist 7.8 pKi - 1
pKi 7.8 [1]