fluorobexarotene   

GtoPdb Ligand ID: 8904

Compound class: Synthetic organic
Comment: Fluorobexarotene is a retinoid X receptor agonist [1].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key LWKAWHRSPCHMPJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-fluoro-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
Comments
Fluorobexarotene is a retinoid X receptor agonist [1].
Database Links
CAS Registry No. 1190848-23-7
GtoPdb PubChem SID 310264685
PubChem CID 25195496
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Tocris
Fluorobexarotene
Cat. No. 4064