SB 206553   Click here for help

GtoPdb Ligand ID: 189

Synonyms: SB-206,553 | SB-206553
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 1
Rotatable bonds 3
Topological polar surface area 50.16
Molecular weight 292.13
XLogP 1.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1CCc2c1cc1ccn(c1c2)C)Nc1cccnc1
Isomeric SMILES O=C(N1CCc2c1cc1ccn(c1c2)C)Nc1cccnc1
InChI InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)
InChI Key QJQORSLQNXDVGE-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT2B receptor Hs Antagonist Antagonist 7.6 – 8.5 pKi - 1,3
pKi 7.6 – 8.5 [1,3]
5-HT2C receptor Hs Antagonist Antagonist 7.8 – 7.9 pKi - 2-3
pKi 7.8 – 7.9 [2-3]
5-HT2A receptor Hs Antagonist Antagonist 5.6 – 5.8 pKi - 2-3
pKi 5.6 – 5.8 [2-3]