CD2314   Click here for help

GtoPdb Ligand ID: 8906

Synonyms: CD 2314 | CD-2314
Compound class: Synthetic organic
Comment: CD2314 is a potent and selective retinoic acid receptor β (RARβ) agonist [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 65.54
Molecular weight 364.15
XLogP 7.12
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)c1csc(c1)c1ccc2c(c1)cc1c(c2)C(C)(C)CCC1(C)C
Isomeric SMILES OC(=O)c1csc(c1)c1ccc2c(c1)cc1c(c2)C(C)(C)CCC1(C)C
InChI InChI=1S/C23H24O2S/c1-22(2)7-8-23(3,4)19-11-16-9-15(6-5-14(16)10-18(19)22)20-12-17(13-26-20)21(24)25/h5-6,9-13H,7-8H2,1-4H3,(H,24,25)
Bioactivity Comments
CD2314 inhibits growth of human HNSCC 22B, 183A and 22A cells with IC50 values of 3, 5.7 and 8 μM respectively [2].
Selectivity at nuclear hormone receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
RAR-related orphan receptor-β Primary target of this compound Hs Agonist Agonist 6.8 pKd - 2
pKd 6.8 (Kd 1.45x10-7 M) [2]
RAR-related orphan receptor-α Hs Agonist Agonist <5.4 pKd - 2
pKd <5.4 (Kd >3.76x10-6 M) [2]