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Chemical structure of MS4322 (isomer)

GC65876

MS4322 (isomer)

Also known as N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-[2-[2-[2-[2-[2-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]azetidin-3-yl]amino]pyrimidine-4-carboxamide

MS4322 (YS43-22) isomer is an isomer of MS4322· MS4322 is a potent and selective PRMT5 (protein arginine methyltransferase 5) degrader, and inhibits growth of multiple cancer cell lines

ChemicalCAS2601727-80-2MW1101.32FormulaC55H76N10O12S
CAS number
2601727-80-2
Molecular weight
1101.32
Formula
C55H76N10O12S
InChIKey
XUJMNOQMXWVXQE-FKZVQDAVSA-N
Catalogue number
GC65876
Brand
GLPBIO
Computed properties PubChem CID 162641044 · XLogP 2.2 · TPSA 297 Ų · H-bond donors 6
XLogP
2.2
TPSA
297 Ų
H-bond donors
6
H-bond acceptors
18
Rotatable bonds
30
Heavy atoms
78

SMILES CC1=C(SC=N1)C2=CC=C(C=C2)[C@@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCC(=O)N4CC(C4)NC5=NC=NC(=C5)C(=O)NC[C@@H](CN6CCC7=CC=CC=C7C6)O)O

Computed descriptors from PubChem (CID 162641044), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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