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Chemical structure of dBET6

GC32719

dBET6

Also known as 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]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]acetamide

dBET6 is a highly potent, selective and cell-permeable PROTAC connected by ligands for Cereblon and BET, with an IC50 of 14 nM, and has antitumor activity

ChemicalCAS1950634-92-0MW841.37FormulaC42H45ClN8O7S
CAS number
1950634-92-0
Molecular weight
841.37
Formula
C42H45ClN8O7S
Solubility
DMSO ： ≥ 100 mg/mL (118·85 mM);Water ： ＜ 0·1 mg/mL (insoluble)
InChIKey
JGQPZPLJOBHHBK-UFXYQILXSA-N
Catalogue number
GC32719
Brand
GLPBIO
Computed properties PubChem CID 121427831 · XLogP 5 · TPSA 222 Ų · H-bond donors 3
XLogP
5
TPSA
222 Ų
H-bond donors
3
H-bond acceptors
11
Rotatable bonds
16
Heavy atoms
59

SMILES CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C

Computed descriptors from PubChem (CID 121427831), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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