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Chemical structure of PROTAC EED degrader-2

GC62717

PROTAC EED degrader-2

Also known as (2S,4R)-1-[(2S)-2-[5-[3-[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

PROTAC EED degrader-2 is a von Hippel-Lindau-based PROTAC targeting EED with a pKD of 9·27· PROTAC EED degrader-2 is a polycomb repressive complex 2 (PRC2) inhibitor (pIC50=8·11) targeting the EED subunit

ChemicalCAS2639882-69-0MW960.13FormulaC50H58FN11O6S
CAS number
2639882-69-0
Molecular weight
960.13
Formula
C50H58FN11O6S
Solubility
DMSO ： 100 mg/mL (104·15 mM; Need ultrasonic)
InChIKey
CQSOTYMFUWTIIR-HUSBZTEESA-N
Catalogue number
GC62717
Brand
GLPBIO
Computed properties PubChem CID 145925664 · XLogP 5.7 · TPSA 246 Ų · H-bond donors 5
XLogP
5.7
TPSA
246 Ų
H-bond donors
5
H-bond acceptors
14
Rotatable bonds
19
Heavy atoms
69

SMILES CC1=C(C=CC(=N1)CCC(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NCC3=CC=C(C=C3)C4=C(N=CS4)C)O)C(C)(C)C)C5=CN=C(N6C5=NN=C6)NCC7=C(C=CC8=C7CCO8)F

Computed descriptors from PubChem (CID 145925664), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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