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BChE-IN-8

CAT: 0013-GTR19186097-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186097-02Size:50 mg
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Description
BChE-IN-8 is a potent, brain-penetrant butyrylcholinesterase inhibitor with sub-nanomolar activity against eqBChE. This compound is a research tool for investigating Alzheimer's disease, where it has demonstrated neuroprotective and cognition-enhancing effects in preclinical studies by modulating cholinergic signaling and amyloid-beta pathology.
CAS Number
2653349-78-9
Field of Research
Neuroscience, Signal Transduction
Smiles
C (C (NC1=CC (C#N) =CC (Br) =C1) =O) N2C (=NC=3C2=CC=CC3) C=4C (N) =NON4
Molecular Formula
C18H12BrN7O2
Molecular Weight
438.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

BChE-IN-8
CAS Number2653349-78-9
PubChem CID156768768
IUPAC Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-5-cyanophenyl)acetamide
Molecular FormulaC18H12BrN7O2
Molecular Weight438.2
XLogP2
Topological Polar Surface Area136
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity628
SMILES
C1=CC=C2C(=C1)N=C(N2CC(=O)NC3=CC(=CC(=C3)C#N)Br)C4=NON=C4N
InChI
InChI=1S/C18H12BrN7O2/c19-11-5-10(8-20)6-12(7-11)22-15(27)9-26-14-4-2-1-3-13(14)23-18(26)16-17(21)25-28-24-16/h1-7H,9H2,(H2,21,25)(H,22,27)
InChIKey
IFFSXCHPOGNWKL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BChE-IN-8
CAS: 2653349-78-9
CID: 156768768
Formula: C18H12BrN7O2
MW: 438.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.2
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass437.02359
Monoisotopic Mass437.02359
Topological Polar Surface Area136 Ų
Heavy Atom Count28
Formal Charge0
Complexity628
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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