giredestrant   Click here for help

GtoPdb Ligand ID: 12715

Synonyms: compound 35 [PMID: 34251202] | GDC-9545 | GDC9545 | RG-6171 | RG6171 | RO-7197597 | RO7197597
PDB Ligand
Compound class: Synthetic organic
Comment: Giredestrant (RG6171, GDC-9545) is an orally bioavailable selective estrogen receptor degrader (SERD) [1]. It was developed as a clinical candidate for the treatment of ER+ve breast cancer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 50.77
Molecular weight 522.55
XLogP 2.81
No. Lipinski's rules broken 1
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Canonical SMILES C[C@@H]1CC2=C([C@@H](C3=C(C=C(C=C3F)NC4CN(CCCF)C4)F)N1CC(CO)(F)F)NC5=C2C=CC=C5
Isomeric SMILES OCC(F)(F)CN1[C@@H](CC2=C([C@H]1C3=C(F)C=C(NC4CN(CCCF)C4)C=C3F)NC5=CC=CC=C25)C
InChI InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1
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Molecular structure representations generated using Open Babel