amcenestrant   Click here for help

GtoPdb Ligand ID: 10566

Synonyms: compound 43d [PMID: 31721572] | SAR-439859 | SAR439859
PDB Ligand
Compound class: Synthetic organic
Comment: Amcenestrant (SAR439859) is a selective estrogen receptor degrader (SERD) [1]. It was designed (by Sanofi) to have improved pharmacokinetic properties compared to the existing clinically used SERD, fulvestrant. An X-ray structure of SAR439859 in complex with the ERα ligand binding domain indicates that the ligand occupies the orthosteric estradiol binding cavity.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 49.77
Molecular weight 553.16
XLogP 8.95
No. Lipinski's rules broken 1
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Canonical SMILES FCCCN1CCC(C1)Oc1ccc(cc1)C1=C(CCCc2c1ccc(c2)C(=O)O)c1ccc(cc1Cl)Cl
Isomeric SMILES FCCCN1CCC(C1)Oc1ccc(cc1)C1=C(CCCc2c1ccc(c2)C(=O)O)c1ccc(cc1Cl)Cl
InChI InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)
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Molecular structure representations generated using Open Babel