GSK 172981   Click here for help

GtoPdb Ligand ID: 5773

Synonyms: GSK-172981 | GSK172981
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 6
Topological polar surface area 68.01
Molecular weight 411.17
XLogP 5.88
No. Lipinski's rules broken 1
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Canonical SMILES Fc1cccc(c1)c1nc2ccccc2c(c1N)C(=O)NC(c1ccccc1)C1CC1
Isomeric SMILES Fc1cccc(c1)c1nc2ccccc2c(c1N)C(=O)N[C@H](c1ccccc1)C1CC1
InChI InChI=1S/C26H22FN3O/c27-19-10-6-9-18(15-19)25-23(28)22(20-11-4-5-12-21(20)29-25)26(31)30-24(17-13-14-17)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14,28H2,(H,30,31)/t24-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
NK3 receptor Cp Antagonist Antagonist 8.1 pKi - 1
pKi 8.1 (Ki 7.8x10-9 M) [1]
NK3 receptor Hs Antagonist Antagonist 8.0 pKi - 2
pKi 8.0 [2]