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
SMILES / InChI / InChIKey
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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+
InChI Key QCSYBKHFYYISTQ-KPKJPENVSA-N
References
1. Bernard BA, Bernardon JM, Delescluse C, Martin B, Lenoir MC, Maignan J, Charpentier B, Pilgrim WR, Reichert U, Shroot B. (1992)
Identification of synthetic retinoids with selectivity for human nuclear retinoic acid receptor gamma.
Biochem Biophys Res Commun, 186 (2): 977-83. [PMID:1323296]