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Chemical structure of GNE-886

GC72887

GNE-886

Also known as N-[1-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

GNE-886 (Compound 21) is a potent and selective inhibitor of Cat eye syndrome chromosome region candidate 2 bromodomain (CECR2) (BRD) with an IC50 value of 0·016 µM and an EC50 value of 370 nM

ChemicalCAS2101957-05-3MW498.58FormulaC28H30N6O3
CAS number
2101957-05-3
Molecular weight
498.58
Formula
C28H30N6O3
Solubility
DMSO ： 100 mg/mL (200·57 mM; Need ultrasonic)
InChIKey
ZKIRTFGYQVXNGL-UHFFFAOYSA-N
Catalogue number
GC72887
Brand
GLPBIO
Computed properties PubChem CID 135394452 · XLogP 3.1 · TPSA 94.7 Ų · H-bond donors 1
XLogP
3.1
TPSA
94.7 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
37

SMILES CN(C1CCN(CC1)C2=NC=NC(=C2)C3=CC(=CC=C3)OC)C(=O)C4=CN(C(=O)C5=C4C=CN5)CC=C

Computed descriptors from PubChem (CID 135394452), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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