imlunestrant   Click here for help

GtoPdb Ligand ID: 12896

Synonyms: Example 1B {WO2020014435A1] | LY-3484356 | LY3484356
Compound class: Synthetic organic
Comment: Imlunestrant (LY3484356) is an oral, selective estrogen receptor degrader (SERD) [2-3]. It is an ER antagonist that inudces a sustained inhibition of ER-mediated gene transcription and tumour growth in ER+ve breast and endometrial cancers. The INN stipulates the (5R) configuration of the molecule.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 54.29
Molecular weight 524.51
XLogP 2.58
No. Lipinski's rules broken 1
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Canonical SMILES C1=C(C=CC(=C1)OCCN2CC(CF)C2)[C@@H]3C4=C5C=CC(=CC5=NC=C4C6=C(C=C(C=C6)C(F)(F)F)O3)O
Isomeric SMILES C1C(CN1CCOC2=CC=C(C=C2)[C@@H]3C4=C5C=CC(=CC5=NC=C4C6=C(O3)C=C(C=C6)C(F)(F)F)O)CF
InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2/t28-/m1/s1
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Molecular structure representations generated using Open Babel