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AChE/BChE-IN-21

CAT: 0804-HY-168031Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-168031Size:1 Each
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Description
AChE/BChE-IN-21 is a histamine H3 receptor antagonist, calcium channel blocker, and acetylcholinesterase inhibitor. AChE/BChE-IN-21 exhibits neuroprotective activity against H2O2 and Aβ1-40, and can restore cognitive function in AD mice[1].
CAS Number
2756368-79-1
UNSPSC
12352005
Target
Amyloid-β; Calcium Channel; Cholinesterase (ChE) ; Histamine Receptor; Reactive Oxygen Species (ROS)
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation; Membrane Transporter/Ion Channel; Metabolic Enzyme/Protease; Neuronal Signaling; NF-κB
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ache-bche-in-21.html
Smiles
O=C(NC(C1=CC=C(OCCCCCN2CCCCC2)C=C1)C(C(OCC)=O)=C3C)N3CCC4CCN(CC4)CC5=CC=CC=C5
Molecular Formula
C38H54N4O4
Molecular Weight
630.86
References & Citations
[1]Malek R, et al. Discovery of New Highly Potent Histamine H3 Receptor Antagonists, Calcium Channel Blockers, and Acetylcholinesterase Inhibitors. ACS Chem Neurosci. 2024 Aug 29.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

AChE/BChE-IN-21
CAS Number2756368-79-1
PubChem CID166906312
IUPAC Nameethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(5-piperidin-1-ylpentoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
Molecular FormulaC38H54N4O4
Molecular Weight630.9
XLogP6.1
Topological Polar Surface Area74.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Heavy Atom Count46
Formal Charge0
Complexity960
SMILES
CCOC(=O)C1=C(N(C(=O)NC1C2=CC=C(C=C2)OCCCCCN3CCCCC3)CCC4CCN(CC4)CC5=CC=CC=C5)C
InChI
InChI=1S/C38H54N4O4/c1-3-45-37(43)35-30(2)42(27-21-31-19-25-41(26-20-31)29-32-13-7-4-8-14-32)38(44)39-36(35)33-15-17-34(18-16-33)46-28-12-6-11-24-40-22-9-5-10-23-40/h4,7-8,13-18,31,36H,3,5-6,9-12,19-29H2,1-2H3,(H,39,44)
InChIKey
XHEBFPQSKYLNII-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AChE/BChE-IN-21
CAS: 2756368-79-1
CID: 166906312
Formula: C38H54N4O4
MW: 630.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight630.9
XLogP36.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Exact Mass630.41450622
Monoisotopic Mass630.41450622
Topological Polar Surface Area74.4 Ų
Heavy Atom Count46
Formal Charge0
Complexity960
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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