SB 222200   Click here for help

GtoPdb Ligand ID: 2131

Synonyms: SB-222200
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 1
Rotatable bonds 6
Topological polar surface area 41.99
Molecular weight 380.19
XLogP 6.38
No. Lipinski's rules broken 1
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Canonical SMILES CCC(c1ccccc1)NC(=O)c1c(C)c(nc2c1cccc2)c1ccccc1
Isomeric SMILES CC[C@@H](c1ccccc1)NC(=O)c1c(C)c(nc2c1cccc2)c1ccccc1
InChI InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
NK3 receptor Hs Antagonist Antagonist 6.6 – 8.4 pKi - 1-2
pKi 6.6 – 8.4 [1-2]
NK3 receptor Hs Antagonist Antagonist 7.7 pIC50 - 2
pIC50 7.7 (IC50 1.84x10-8 M) [2]