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BuChE-IN-12

CAT: 0804-HY-162671Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-162671Size:1 Each
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Description
BuChE-IN-12 is a selective BuChE inhibitor (IC50=0.52 µM) that acts via affecting CAS and PAS sites and has potential effects against oxidative stress. BuChE-IN-12 can be used in the study of Alzheimer's disease[1].
CAS Number
1363947-94-7
UNSPSC
12352211
Target
Cholinesterase (ChE)
Type
Reference compound
Related Pathways
Neuronal Signaling
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/buche-in-12.html
Smiles
CC1=CC=C(NC2=C3C=CC=CC3=NC(NC4=CC=C(C)C=C4)=N2)C=C1
Molecular Formula
C22H20N4
Molecular Weight
340.42
References & Citations
[1]Sadeghian, et al. Synthesis, biological evaluation, molecular docking, and MD simulation of novel 2, 4-disubstituted quinazoline derivatives as selective butyrylcholinesterase inhibitors and antioxidant agents. Scientific Reports 14.1 (2024) : 15577.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BChE

Chemical Information

BuChE-IN-12
CAS Number1363947-94-7
PubChem CID46850875
IUPAC Name2-N,4-N-bis(4-methylphenyl)quinazoline-2,4-diamine
Molecular FormulaC22H20N4
Molecular Weight340.4
XLogP6.2
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity426
SMILES
CC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)NC4=CC=C(C=C4)C
InChI
InChI=1S/C22H20N4/c1-15-7-11-17(12-8-15)23-21-19-5-3-4-6-20(19)25-22(26-21)24-18-13-9-16(2)10-14-18/h3-14H,1-2H3,(H2,23,24,25,26)
InChIKey
IGALFZXOOBRIKU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BuChE-IN-12
CAS: 1363947-94-7
CID: 46850875
Formula: C22H20N4
MW: 340.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight340.4
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass340.16879665
Monoisotopic Mass340.16879665
Topological Polar Surface Area49.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity426
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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