LG100268   Click here for help

GtoPdb Ligand ID: 2808

Synonyms: LG-100268
PDB Ligand
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 1
Rotatable bonds 3
Topological polar surface area 50.19
Molecular weight 363.22
XLogP 6.54
No. Lipinski's rules broken 1
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Canonical SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C
Isomeric SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C
InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
1. Boehm MF, McClurg MR, Pathirana C, Mangelsdorf D, White SK, Hebert J, Winn D, Goldman ME, Heyman RA. (1994)
Synthesis of high specific activity [3H]-9-cis-retinoic acid and its application for identifying retinoids with unusual binding properties.
J Med Chem, 37 (3): 408-14. [PMID:8308867]
2. Lala DS, Mukherjee R, Schulman IG, Koch SS, Dardashti LJ, Nadzan AM, Croston GE, Evans RM, Heyman RA. (1996)
Activation of specific RXR heterodimers by an antagonist of RXR homodimers.
Nature, 383 (6599): 450-3. [PMID:8837780]
3. Thacher SM, Vasudevan J, Chandraratna RA. (2000)
Therapeutic applications for ligands of retinoid receptors.
Curr Pharm Des, 6 (1): 25-58. [PMID:10637371]