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Chemical structure of GNE-987

GC60883

GNE-987

Also known as 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-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-carboxamide

GNE-987 is a PROTAC connected by ligands for von Hippel-Lindau and BRD4· GNE-987 exhibits picomolar cell BRD4 degradation activity (DC50=0·03 nM for EOL-1 AML cell line)· GNE-987 binds equipotently to the BD1 and BD2 bromodomains of BRD4 with low nanomolar affinities (IC50=4·7 and 4·4 nM, respectively)· GNE-987 incorporates a potent BET binder/inhibitor, a VHL-binding fragment, and a ten methylene spacer moiety· GNE-987 can be used in PROTAC-Antibody Conjugate (PAC)

ChemicalCAS2417371-71-0MW1096.31FormulaC56H67F2N9O8S2
CAS number
2417371-71-0
Molecular weight
1096.31
Formula
C56H67F2N9O8S2
Solubility
DMSO： 150 mg/mL (136·82 mM)
InChIKey
VTPSYVSGGUUAFN-GDNJTPAESA-N
Catalogue number
GC60883
Brand
GLPBIO
Computed properties PubChem CID 145925661 · XLogP 6.8 · TPSA 264 Ų · H-bond donors 5
XLogP
6.8
TPSA
264 Ų
H-bond donors
5
H-bond acceptors
14
Rotatable bonds
22
Heavy atoms
77

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)CCCCCCCCCCNC(=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)O

Computed descriptors from PubChem (CID 145925661), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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