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Chemical structure of BChE inhibitor 8012-9656

GB40115

BChE inhibitor 8012-9656

Also known as 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-methylquinolin-6-yl)acetamide

BChE inhibitor 8012-9656 is a highly potent, selective and brain-penetrant inhibitor of butyrylcholinsterase with IC50 values of 0·18 and 0·32 μM for eqBChE and hBChE, respectively· BChE in a noncompetitive manner and could occupy the binding pocket forming diverse interactions with the target

ChemicalCAS446266-84-8MW399.41FormulaC21H17N7O2
CAS number
446266-84-8
Molecular weight
399.41
Formula
C21H17N7O2
InChIKey
LESZNGMDDFKRPH-UHFFFAOYSA-N
Catalogue number
GB40115
Brand
GLPBIO
Computed properties PubChem CID 1259483 · XLogP 2.3 · TPSA 125 Ų · H-bond donors 2
XLogP
2.3
TPSA
125 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
30

SMILES CC1=NC2=C(C=C1)C=C(C=C2)NC(=O)CN3C4=CC=CC=C4N=C3C5=NON=C5N

Computed descriptors from PubChem (CID 1259483), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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