CD3254   Click here for help

GtoPdb Ligand ID: 2810

Synonyms: CD 3254 | CD-3254
PDB Ligand
Compound class: Synthetic organic
Comment: CD3254 is a selective retinoid X receptor-α (RXRα) agonist, with no activity at the retinoic acid receptors RARα, RARβ or RARγ [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 57.53
Molecular weight 364.2
XLogP 7.17
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)C=Cc1ccc(c(c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C)O
Isomeric SMILES OC(=O)/C=C/c1ccc(c(c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C)O
InChI InChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+
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Molecular structure representations generated using Open Babel