onapristone   Click here for help

GtoPdb Ligand ID: 2882

Synonyms: ZK299 | ZK98299
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 60.77
Molecular weight 449.29
XLogP 4.04
No. Lipinski's rules broken 0
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Canonical SMILES OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21
Isomeric SMILES OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
InChI InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Progesterone receptor Hs Antagonist Antagonist 7.7 pKi - 1
pKi 7.7 (Ki 1.8x10-8 M) [1]
Glucocorticoid receptor Hs Antagonist Antagonist 7.6 pIC50 - 2
pIC50 7.6 (IC50 2.7x10-8 M) [2]
Mineralocorticoid receptor Hs Antagonist Antagonist 6.3 pIC50 - 2
pIC50 6.3 (IC50 4.7x10-7 M) [2]
Ligand mentioned in the following text fields