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MZ2 - CAS 1797406-70-2

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MZ 2 is an analog of MZ 1, a BRD4 bromodomain degrader, composed of a VHL ligand and the BET bromodomain inhibitor (+)-JQ1.

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Molecular Formula

C51H64ClN9O9S2

Molecular Weight

1046.69

MZ2

- Specification
  - Shelf Life
    
    2 years
    
    IUPAC Name
    
    (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^2,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
    
    Synonyms
    
    MZ 2; MZ-2; (2S,4R)-1-((S)-2-(tert-butyl)-20-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-4,19-dioxo-6,9,12,15-tetraoxa-3,18-diazaicosanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide; N-{17-[(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-16-oxo-3,6,9,12-tetraoxa-15-azaheptadecan-1-oyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide; L-Prolinamide, N-[17-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-1,16-dioxo-3,6,9,12-tetraoxa-15-azaheptadec-1-yl]-3-methyl-L-valyl-4-hydroxy-N-[[4-(4-methyl-5-thiazolyl)phenyl]methyl]-, (4R)-
- Properties
  - Density
    
    1.38±0.1 g/cm3
    
    InChI Key
    
    LSELSHXLKGXPPF-BOBBFQORSA-N
    
    InChI
    
    InChI=1S/C51H64ClN9O9S2/c1-30-32(3)72-50-43(30)44(35-12-14-37(52)15-13-35)56-39(47-59-58-33(4)61(47)50)25-41(63)53-16-17-67-18-19-68-20-21-69-22-23-70-28-42(64)57-46(51(5,6)7)49(66)60-27-38(62)24-40(60)48(65)54-26-34-8-10-36(11-9-34)45-31(2)55-29-71-45/h8-15,29,38-40,46,62H,16-28H2,1-7H3,(H,53,63)(H,54,65)(H,57,64)/t38-,39+,40+,46-/m1/s1
    
    Canonical SMILES
    
    CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCOCCOCCOCCOCC(=O)NC(C(=O)N4CC(CC4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)C7=CC=C(C=C7)Cl)C
- Reference Reading
  - 1. Impact of target warhead and linkage vector on inducing protein degradation: comparison of bromodomain and extra-terminal (BET) degraders derived from triazolodiazepine (JQ1) and tetrahydroquinoline (I-BET726) BET inhibitor scaffolds.
    
    Chan, K.H., Zengerle, M., Testa, A. and Ciulli, A., 2018. Journal of medicinal chemistry, 61(2), pp.504-513.
    
    The design of proteolysis-targeting chimeras (PROTACs) is a powerful small-molecule approach for inducing protein degradation. PROTACs conjugate a target warhead to an E3 ubiquitin ligase ligand via a linker. Here we examined the impact of derivatizing two different BET bromodomain inhibitors, triazolodiazepine JQ1 and the more potent tetrahydroquinoline I-BET726, via distinct exit vectors, using different polyethylene glycol linkers to VHL ligand VH032. Triazolodiazepine PROTACs exhibited positive cooperativities of ternary complex formation and were more potent degraders than tetrahydroquinoline compounds, which showed negative cooperativities instead. Marked dependency on linker length was observed for BET-degrading and cMyc-driven antiproliferative activities in acute myeloid leukemia cell lines. This work exemplifies as a cautionary tale how a more potent inhibitor does not necessarily generate more potent PROTACs and underscores the key roles played by the conjugation. The provided insights and framework for structure-activity relationships of bivalent degraders are anticipated to have wide future applicability.

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