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BACE-1 inhibitor 2

CAT: 0804-HY-131068Size: 1 EachDry Ice: NoHazardous: No
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Description
BACE-1 inhibitor 2 is a potent and CNS permeable BACE-1 inhibitor with an IC50 of 1.5 nM in BACE-1 enzymatic assay[1].
CAS Number
2563970-92-1
UNSPSC
12352005
Target
Beta-secretase
Type
Reference compound
Related Pathways
Neuronal Signaling
Applications
Neuroscience-Neurodegeneration
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/bace-1-inhibitor-2.html
Solubility
10 mM in DMSO
Smiles
[H][C@]12CC(F)(C(N)=N[C@@]1(C3=C(C=CC(NC(C4=NC=C(N=C4)OCF)=O)=C3)F)CO[C@@H](C)C2)F
Molecular Formula
C21H21F4N5O3
Molecular Weight
467.42
References & Citations
[1]Aldo Peschiulli , et al. 3,3-Difluoro-3,4,5,6-tetrahydropyridin-2-amines: Potent and Permeable BACE-1 Inhibitors. Bioorg Med Chem Lett. 2020 Apr 15;30 (8) :126999.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BACE-1 inhibitor 2
CAS Number2563970-92-1
PubChem CID146673158
IUPAC NameN-[3-[(4aS,6S,8aS)-2-amino-3,3-difluoro-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-b]pyridin-8a-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
Molecular FormulaC21H21F4N5O3
Molecular Weight467.4
XLogP1.9
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity759
SMILES
C[C@H]1C[C@H]2CC(C(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=CN=C(C=N4)OCF)F)N)(F)F
InChI
InChI=1S/C21H21F4N5O3/c1-11-4-12-6-21(24,25)19(26)30-20(12,9-32-11)14-5-13(2-3-15(14)23)29-18(31)16-7-28-17(8-27-16)33-10-22/h2-3,5,7-8,11-12H,4,6,9-10H2,1H3,(H2,26,30)(H,29,31)/t11-,12-,20-/m0/s1
InChIKey
QQHWYFAIJDVZQX-PVUDRZGPSA-N
Chemical Structure
2D Structure
2D structure of BACE-1 inhibitor 2
CAS: 2563970-92-1
CID: 146673158
Formula: C21H21F4N5O3
MW: 467.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.4
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass467.15805220
Monoisotopic Mass467.15805220
Topological Polar Surface Area112 Ų
Heavy Atom Count33
Formal Charge0
Complexity759
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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