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Chemical structure of ERD-3111

GC75406

ERD-3111

Also known as 6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

ERD-3111 (Compound 44) is an orally active PROTAC ERα degrader (DC50: 0·5 nM)

ChemicalCAS2832865-25-3MW854.89FormulaC45H46F4N8O5
CAS number
2832865-25-3
Molecular weight
854.89
Formula
C45H46F4N8O5
InChIKey
RASJDLFEGKXLIV-LQFKIQTBSA-N
Catalogue number
GC75406
Brand
GLPBIO
Computed properties PubChem CID 164924072 · XLogP 4.7 · TPSA 142 Ų · H-bond donors 2
XLogP
4.7
TPSA
142 Ų
H-bond donors
2
H-bond acceptors
13
Rotatable bonds
7
Heavy atoms
62

SMILES C[C@@H]1CC2=C(C=CC3=C2C=NN3)[C@H](N1CC(F)F)C4=C(C=C(C=C4F)N5CCC6(CC5)CCN(CC6)C(=O)CN7CC8=CC9=C(C=C8C7)C(=O)N(C9=O)C1CCC(=O)NC1=O)F

Computed descriptors from PubChem (CID 164924072), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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