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Chemical structure of XY028-133

GC62701

XY028-133

Also known as (2S,4R)-1-[(2S)-2-[[7-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

XY028-133 (example 14) is a PROTAC-based CDK4/6 degrader with anti-tumor activity, which consists of ligands for von Hippel-Lindau and CDK

ChemicalCAS2229974-73-4MW1002.23FormulaC53H67N11O7S
CAS number
2229974-73-4
Molecular weight
1002.23
Formula
C53H67N11O7S
Solubility
DMSO ： 50 mg/mL (49·89 mM; Need ultrasonic)
InChIKey
MWVNDEBEHBRZEC-WWTLGBROSA-N
Catalogue number
GC62701
Brand
GLPBIO
Computed properties PubChem CID 146014438 · XLogP 4.9 · TPSA 252 Ų · H-bond donors 4
XLogP
4.9
TPSA
252 Ų
H-bond donors
4
H-bond acceptors
14
Rotatable bonds
18
Heavy atoms
72

SMILES CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCN(CC4)C(=O)CCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8CCCC8)C(=O)C

Computed descriptors from PubChem (CID 146014438), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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