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)
1. Spanjaard RA, Ikeda M, Lee PJ, Charpentier B, Chin WW, Eberlein TJ. (1997)
Specific activation of retinoic acid receptors (RARs) and retinoid X receptors reveals a unique role for RARgamma in induction of differentiation and apoptosis of S91 melanoma cells.
J Biol Chem, 272 (30): 18990-9. [PMID:9228081]
2. Zhao X, Graves C, Ames SJ, Fisher DE, Spanjaard RA. (2009)
Mechanism of regulation and suppression of melanoma invasiveness by novel retinoic acid receptor-gamma target gene carbohydrate sulfotransferase 10.
Cancer Res, 69 (12): 5218-25. [PMID:19470764]