xanomeline   Click here for help

GtoPdb Ligand ID: 57

Synonyms: LY 246708
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 66.49
Molecular weight 281.16
XLogP 3.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCOc1nsnc1C1=CCCN(C1)C
Isomeric SMILES CCCCCCOc1nsnc1C1=CCCN(C1)C
InChI InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
InChI Key JOLJIIDDOBNFHW-UHFFFAOYSA-N
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 Agonist Full agonist 8.2 pKi - 3
pKi 8.2 [3]
5-HT2B receptor Hs Antagonist Antagonist 7.7 pKi - 3
pKi 7.7 [3]
M4 receptor Hs Agonist Partial agonist 7.4 – 7.7 pKi - 3-4
pKi 7.4 – 7.7 [3-4]
5-HT2C receptor Hs Antagonist Antagonist 7.4 pKi - 3
pKi 7.4 [3]
5-HT1B receptor Hs Agonist Full agonist 7.3 pKi - 3
pKi 7.3 [3]
M1 receptor Hs Agonist Partial agonist 6.7 – 7.9 pKi - 1,3-4
pKi 6.7 – 7.9 [1,3-4]
M3 receptor Hs Agonist Partial agonist 7.2 – 7.4 pKi - 3-4
pKi 7.2 – 7.4 [3-4]
5-HT1A receptor Hs Agonist Full agonist 7.2 pKi - 3
pKi 7.2 [3]
M2 receptor Hs Agonist Full agonist 6.9 – 7.4 pKi - 3-4
pKi 6.9 – 7.4 [3-4]
M5 receptor Hs Agonist Partial agonist 6.7 – 7.4 pKi - 2-4
pKi 6.7 – 7.4 [2-4]
5-HT2A receptor Hs Antagonist Antagonist 6.9 pKi - 3
pKi 6.9 [3]
5-HT7 receptor Hs Agonist Full agonist 6.9 pKi - 3
pKi 6.9 [3]
5-HT1F receptor Hs Agonist Full agonist 6.5 pKi - 3
pKi 6.5 [3]
5-HT6 receptor Hs Agonist Full agonist 5.9 pKi - 3
pKi 5.9 [3]
5-ht1e receptor Hs Agonist Full agonist 5.6 pKi - 3
pKi 5.6 [3]
Ligand mentioned in the following text fields