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BChE/HDAC6-IN-1

CAT: 0804-HY-149417Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149417Size:1 Each
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Description
BChE/HDAC6-IN-1 is a potent and selective dual BChE/HDAC6 inhibitor with IC50 values of 4 and 8.9 nM, respectively. BChE/HDAC6-IN-1 ameliorates the cognitive impairment in an Aβ1–42-induced mouse model and has the potental for AD research[1].
CAS Number
2925457-27-6
UNSPSC
12352005
Target
Cholinesterase (ChE) ; HDAC
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics; Neuronal Signaling
Applications
Neuroscience-Neurodegeneration
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/bche-hdac6-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(NCC1=CC=CC=C1CN(CC)CC)C2=CC(NC(C3=CC(NC(CCCCCCC(NO)=O)=O)=CC=C3)=O)=CC=C2
Molecular Formula
C34H43N5O5
Molecular Weight
601.74
References & Citations
[1]Lei Wang, ET AL. Design, Synthesis, and Proof of Concept of Balanced Dual Inhibitors of Butyrylcholinesterase (BChE) and Histone Deacetylase 6 (HDAC6) for the Treatment of Alzheimer's Disease. ACS Chem Neurosci. 2023 Sep 6;14 (17) :3226-3248.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BChE/HDAC6-IN-1
CAS Number2925457-27-6
PubChem CID168510547
IUPAC NameN-[3-[[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide
Molecular FormulaC34H43N5O5
Molecular Weight601.7
XLogP3.8
Topological Polar Surface Area140
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count17
Heavy Atom Count44
Formal Charge0
Complexity897
SMILES
CCN(CC)CC1=CC=CC=C1CNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC(=CC=C3)NC(=O)CCCCCCC(=O)NO
InChI
InChI=1S/C34H43N5O5/c1-3-39(4-2)24-28-14-10-9-13-27(28)23-35-33(42)25-15-11-18-30(21-25)37-34(43)26-16-12-17-29(22-26)36-31(40)19-7-5-6-8-20-32(41)38-44/h9-18,21-22,44H,3-8,19-20,23-24H2,1-2H3,(H,35,42)(H,36,40)(H,37,43)(H,38,41)
InChIKey
SXQWWCZAJUYHPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BChE/HDAC6-IN-1
CAS: 2925457-27-6
CID: 168510547
Formula: C34H43N5O5
MW: 601.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.7
XLogP33.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count17
Exact Mass601.32641949
Monoisotopic Mass601.32641949
Topological Polar Surface Area140 Ų
Heavy Atom Count44
Formal Charge0
Complexity897
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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