fluorobexarotene   Click here for help

GtoPdb Ligand ID: 8904

Compound class: Synthetic organic
Comment: Fluorobexarotene is a retinoid X receptor agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 37.3
Molecular weight 366.2
XLogP 8.32
No. Lipinski's rules broken 1
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Canonical SMILES Cc1cc2c(cc1C(=C)c1ccc(c(c1)F)C(=O)O)C(C)(C)CCC2(C)C
Isomeric SMILES Cc1cc2c(cc1C(=C)c1ccc(c(c1)F)C(=O)O)C(C)(C)CCC2(C)C
InChI InChI=1S/C24H27FO2/c1-14-11-19-20(24(5,6)10-9-23(19,3)4)13-18(14)15(2)16-7-8-17(22(26)27)21(25)12-16/h7-8,11-13H,2,9-10H2,1,3-6H3,(H,26,27)
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Retinoid X receptor-α Hs Agonist Agonist 7.9 pKi - 1
pKi 7.9 (Ki 1.2x10-8 M) [1]
Retinoid X receptor-α Hs Agonist Agonist 7.4 pEC50 - 1
pEC50 7.4 (EC50 4.3x10-8 M) [1]