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Chemical structure of BRD4 degrader AT1

GC33017

BRD4 degrader AT1

Also known as (2S,4R)-1-[(2R)-2-acetamido-3-[6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]hexylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

BRD4 degrader AT1 is a PROTAC connected by ligands for von Hippel-Lindau and BRD4 as a highly selective Brd4 degrader, with a Kd of 44 nM for Brd4BD2 in cells

ChemicalCAS2098836-45-2MW972.68FormulaC48H58ClN9O5S3
CAS number
2098836-45-2
Molecular weight
972.68
Formula
C48H58ClN9O5S3
Solubility
DMSO ： 100 mg/mL (102·81 mM)
InChIKey
SQNZDYHMCMIGGV-TZPPCSJFSA-N
Catalogue number
GC33017
Brand
GLPBIO
Computed properties PubChem CID 124201841 · XLogP 6.3 · TPSA 266 Ų · H-bond donors 4
XLogP
6.3
TPSA
266 Ų
H-bond donors
4
H-bond acceptors
12
Rotatable bonds
18
Heavy atoms
66

SMILES CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCCCSC(C)(C)[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)NC(=O)C)C7=CC=C(C=C7)Cl)C

Computed descriptors from PubChem (CID 124201841), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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