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Chemical structure of PROTAC BRD4 Degrader-9

GC64436

PROTAC BRD4 Degrader-9

Also known as [(3R,5S)-1-[(2S)-2-[[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2-methyl-2-methylsulfonylsulfanylpropyl) carbonate

PROTAC BRD4 Degrader-9 (compound 8a) is a PROTAC connected by ligands for von Hippel-Lindau and BRD4· PROTAC BRD4 Degrader-9 can be conjugated with STEAP1 and CLL1 antibodies to degrade the BRD4 protein in PC3 prostate cancer cells, with a DC50 of 0·86 nM and 7·6 nM, respectively

ChemicalCAS2417370-42-2MW1312.5FormulaC59H71F2N9O15S4
CAS number
2417370-42-2
Molecular weight
1312.5
Formula
C59H71F2N9O15S4
InChIKey
YJTABYQWTJXVHI-DEYDXPIJSA-N
Catalogue number
GC64436
Brand
GLPBIO
Computed properties PubChem CID 162642588 · XLogP 4.1 · TPSA 375 Ų · H-bond donors 4
XLogP
4.1
TPSA
375 Ų
H-bond donors
4
H-bond acceptors
22
Rotatable bonds
29
Heavy atoms
89

SMILES CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)C4=CC5=C(C=C4CS(=O)(=O)C)C6=CN(C(=O)C7=C6C(=CN7)CN5C8=C(C=C(C=N8)F)F)C)OC(=O)OCC(C)(C)SS(=O)(=O)C

Computed descriptors from PubChem (CID 162642588), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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Documents
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