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BACE-1 inhibitor 1

CAT: 0804-HY-112297Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-112297Size:1 Each
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Description
BACE-1 inhibitor 1 (Compound 8a) is a potent BACE-1 inhibitor with an IC50 of 56 nM[1].
CAS Number
1262858-14-9
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_1.html
Solubility
10 mM in DMSO
Smiles
BrC1=CC=C(C(NC2=CC=C(F)C([C@@]3(C(F)F)N=C(N)COC3)=C2)=O)N=C1
Molecular Formula
C17H14BrF3N4O2
Molecular Weight
443.22
References & Citations
[1]Veenstra SJ, et al. Discovery of amino-1,4-oxazines as potent BACE-1 inhibitors. Bioorg Med Chem Lett. 2018 Jul 1;28 (12) :2195-2200.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BACE-1 inhibitor 1
CAS Number1262858-14-9
PubChem CID56645128
IUPAC NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyridine-2-carboxamide
Molecular FormulaC17H14BrF3N4O2
Molecular Weight443.2
XLogP2
Topological Polar Surface Area89.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity582
SMILES
C1C(=N[C@@](CO1)(C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)Br)F)C(F)F)N
InChI
InChI=1S/C17H14BrF3N4O2/c18-9-1-4-13(23-6-9)15(26)24-10-2-3-12(19)11(5-10)17(16(20)21)8-27-7-14(22)25-17/h1-6,16H,7-8H2,(H2,22,25)(H,24,26)/t17-/m0/s1
InChIKey
WLOOOUPMVOAGDW-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of BACE-1 inhibitor 1
CAS: 1262858-14-9
CID: 56645128
Formula: C17H14BrF3N4O2
MW: 443.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.2
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass442.02522
Monoisotopic Mass442.02522
Topological Polar Surface Area89.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A19560-1BACE-1 inhibitor 1 1mg
A19560-10BACE-1 inhibitor 1 10mg
A19560-100BACE-1 inhibitor 1 100mg
A19560-50BACE-1 inhibitor 1 50mg
A19560-25BACE-1 inhibitor 1 25mg
A19560-5BACE-1 inhibitor 1 5mg

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