ulipristal acetate   Click here for help

GtoPdb Ligand ID: 7460

Synonyms: CDB-2914 | EllaOne® | VA2914
Approved drug PDB Ligand
ulipristal acetate is an approved drug (EMA (2009), FDA (2010))
Comment: Ulipristal acetate is a selective progesterone receptor modulator (SPRM) contained in certain emergency contraceptives.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 63.68
Molecular weight 475.27
XLogP 4.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)OC1(CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21)C(=O)C
Isomeric SMILES CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21)C(=O)C
InChI InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1
InChI Key OOLLAFOLCSJHRE-ZHAKMVSLSA-N
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Molecular structure representations generated using Open Babel