MZ1   Click here for help

GtoPdb Ligand ID: 10728

Compound class: Synthetic organic
Comment: MZ1 is a BRD2/4 bivalent degrader molecule (proteolysis-targeting chimera; PROTAC) [1]. It conjugates a BRD BET domain-targeting warhead (derived from (+)-JQ1) to an E3 ubiquitin ligase ligand (VH032, which binds the VHL ligase) via a linker. BET bromodomain protein degradation promotes a collapse of global elongation and a resultant antiproliferative effect. MZ1 is structurally similar to dBET6.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 4
Rotatable bonds 25
Topological polar surface area 267.45
Molecular weight 1001.37
XLogP 5.23
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C(=O)NCc1ccc(cc1)c1scnc1C
Isomeric SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI InChI=1S/C49H60ClN9O8S2/c1-28-30(3)69-48-41(28)42(33-12-14-35(50)15-13-33)54-37(45-57-56-31(4)59(45)48)23-39(61)51-16-17-65-18-19-66-20-21-67-26-40(62)55-44(49(5,6)7)47(64)58-25-36(60)22-38(58)46(63)52-24-32-8-10-34(11-9-32)43-29(2)53-27-68-43/h8-15,27,36-38,44,60H,16-26H2,1-7H3,(H,51,61)(H,52,63)(H,55,62)/t36-,37+,38+,44-/m1/s1
InChI Key PTAMRJLIOCHJMQ-PYNGZGNASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL4226570
GtoPdb PubChem SID 405067321
PubChem CID 122201421
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Tocris
MZ 1
Cat. No. 6154