GSK4112   Click here for help

GtoPdb Ligand ID: 2903

Synonyms: GSK-4112 | SR6452
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 9
Topological polar surface area 100.92
Molecular weight 396.09
XLogP 4.06
No. Lipinski's rules broken 0
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Canonical SMILES O=C(OC(C)(C)C)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
Isomeric SMILES O=C(OC(C)(C)C)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
InChI InChI=1S/C18H21ClN2O4S/c1-18(2,3)25-17(22)12-20(10-13-4-6-14(19)7-5-13)11-15-8-9-16(26-15)21(23)24/h4-9H,10-12H2,1-3H3
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Rev-Erb-α Hs Agonist Agonist 6.4 pEC50 - 1
pEC50 6.4 (EC50 4x10-7 M) [1]
Rev-Erb-α Hs Agonist Agonist 5.6 pIC50 - 2
pIC50 5.6 (IC50 2.3x10-6 M) [2]