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Chemical structure of dBET1

GC19119

dBET1

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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide

dBET1 is a potent BRD4 protein degrader based on PROTAC technology with an EC50 of 430 nM

ChemicalCAS1799711-21-9MW785.27FormulaC38H37ClN8O7S
CAS number
1799711-21-9
Molecular weight
785.27
Formula
C38H37ClN8O7S
Solubility
DMSO ： ≥ 50 mg/mL (63·67 mM);Water ： ＜ 0·1 mg/mL (insoluble)
InChIKey
LKEGXJXRNBALBV-PMCHYTPCSA-N
Catalogue number
GC19119
Brand
GLPBIO
Computed properties PubChem CID 91799313 · XLogP 3.2 · TPSA 222 Ų · H-bond donors 3
XLogP
3.2
TPSA
222 Ų
H-bond donors
3
H-bond acceptors
11
Rotatable bonds
12
Heavy atoms
55

SMILES CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCNC(=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 91799313), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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