difluprednate   

GtoPdb Ligand ID: 7474

Synonyms: DFBA | Durezol® | W-6309
difluprednate is an approved drug (FDA (2008))
Comment: Difluprednate is a corticosteroid with antiinflammatory action.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 106.97
Molecular weight 508.23
XLogP 2.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCC(=O)OC1(CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F)C(=O)COC(=O)C
Isomeric SMILES CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)COC(=O)C
InChI InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
InChI Key WYQPLTPSGFELIB-JTQPXKBDSA-N
Bioactivity Comments
Difluprednate has a reported Ki of 0.78nM [1] in a glucocorticoid receptor binding assay. As it is clear from the structure of this drug that it is a glucocorticoid receptor agonist we have tagged this receptor as the primary drug target, despite being unable to identify publicly available bioactivity data at the human glucocorticoid receptor.
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Glucocorticoid receptor Hs Agonist Agonist - - - 1
[1]