dBET23 - CAS 1957234-83-1

dBET23 is a selective BRD4 degrader (US11059801, Compound dBET23).

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Molecular Formula
C43H45ClN8O9S
Molecular Weight
885.38

dBET23

    • Specification
      • Purity
        ≥95%
        Solubility
        Soluble in DMSO
        Appearance
        Solid Powder
        Storage
        Store at 2-8°C for short term (days to weeks) or -20°C for long term (months to years)
        IUPAC Name
        methyl 2-[(9S)-7-(4-chlorophenyl)-4-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
        Synonyms
        dBET-23; dBET 23; methyl 2-((6S)-4-(4-chlorophenyl)-2-((8-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamido)octyl)carbamoyl)-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate; Methyl [(6S)-4-(4-chlorophenyl)-2-({8-[({[2-(2,6-dioxo-3-piperidinyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]oxy}acetyl)amino]octyl}carbamoyl)-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate; 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2-[[[8-[[2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]amino]carbonyl]-3,9-dimethyl-, methyl ester, (6S)-
    • Properties
      • Density
        1.50±0.1 g/cm3 (Predicted)
        InChI Key
        ZIHIUFZFPMILIG-XLTVJXRZSA-N
        InChI
        InChI=1S/C43H45ClN8O9S/c1-23-34-36(25-13-15-26(44)16-14-25)47-28(21-33(55)60-3)38-50-49-24(2)51(38)43(34)62-37(23)40(57)46-20-9-7-5-4-6-8-19-45-32(54)22-61-30-12-10-11-27-35(30)42(59)52(41(27)58)29-17-18-31(53)48-39(29)56/h10-16,28-29H,4-9,17-22H2,1-3H3,(H,45,54)(H,46,57)(H,48,53,56)/t28-,29?/m0/s1
        Canonical SMILES
        CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C(=O)NCCCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O
    • Reference Reading
      • 1. Plasticity in binding confers selectivity in ligand-induced protein degradation.
        Nowak, R.P., DeAngelo, S.L., Buckley, D., He, Z., Donovan, K.A., An, J., Safaee, N., Jedrychowski, M.P., Ponthier, C.M., Ishoey, M. and Zhang, T., 2018. Nature chemical biology, 14(7), pp.706-714.
        Heterobifunctional small-molecule degraders that induce protein degradation through ligase-mediated ubiquitination have shown considerable promise as a new pharmacological modality. However, we currently lack a detailed understanding of the molecular basis for target recruitment and selectivity, which is critically required to enable rational design of degraders. Here we utilize a comprehensive characterization of the ligand-dependent CRBN-BRD4 interaction to demonstrate that binding between proteins that have not evolved to interact is plastic. Multiple X-ray crystal structures show that plasticity results in several distinct low-energy binding conformations that are selectively bound by ligands. We demonstrate that computational protein-protein docking can reveal the underlying interprotein contacts and inform the design of a BRD4 selective degrader that can discriminate between highly homologous BET bromodomains. Our findings that plastic interprotein contacts confer selectivity for ligand-induced protein dimerization provide a conceptual framework for the development of heterobifunctional ligands.
Bio Calculators
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L

* Our calculator is based on the following equation:
Concentration (start) x Volume (start) = Concentration (final) x Volume (final)
It is commonly abbreviated as: C1V1 = C2V2

* Total Molecular Weight:
g/mol
Tip: Chemical formula is case sensitive. C22H30N4O c22h30n40
g/mol
g
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