clobetasol propionate   

GtoPdb Ligand ID: 7062

Synonyms: CCI-4725 | Clobex® | Dermovate® | GR 2/925 | Temovate®
clobetasol propionate is an approved drug (FDA (1985))
Compound class: Synthetic organic
Comment: Clobetasol is a highly active, topical corticosteroid.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 80.67
Molecular weight 466.19
XLogP 2.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F)C(=O)CCl
Isomeric SMILES CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CCl
InChI InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
InChI Key CBGUOGMQLZIXBE-XGQKBEPLSA-N
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Glucocorticoid receptor Hs Agonist Agonist 9.2 pKi - 1
pKi 9.2 (Ki 6.62x10-10 M) [1]