CD666   Click here for help

GtoPdb Ligand ID: 2652

Synonyms: CD 666 | CD-666
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 2
Rotatable bonds 4
Topological polar surface area 57.53
Molecular weight 364.2
XLogP 6.3
No. Lipinski's rules broken 1
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Canonical SMILES OC(c1ccc2c(c1)C(C)(C)CCC2(C)C)C=Cc1ccc(cc1)C(=O)O
Isomeric SMILES OC(c1ccc2c(c1)C(C)(C)CCC2(C)C)/C=C/c1ccc(cc1)C(=O)O
InChI InChI=1S/C24H28O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15,21,25H,13-14H2,1-4H3,(H,26,27)/b12-7+
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Retinoic acid receptor-γ Hs Agonist Agonist 7.2 pKd - 1
pKd 7.2 [1]
Retinoic acid receptor-α Hs Agonist Agonist 5.7 pKd - 1
pKd 5.7 [1]
Retinoic acid receptor-β Hs Agonist Agonist 5.6 pKd - 1
pKd 5.6 [1]