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LY2886721 (hydrochloride)

CAT: 0804-HY-13240ASize: 1 EachDry Ice: NoHazardous: No
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Description
LY2886721 hydrochloride is a potent, selective and orally active beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitor with an IC50 of 20.3 nM for recombinant human BACE1. LY2886721 hydrochloride is selectivity against cathepsin D, pepsin, and renin, but lacking selectivity against BACE2 (IC50 of 10.2 nM) . LY2886721 hydrochloride can across blood-brain barrier and has the potential for Alzheimer's disease treatment[1].
CAS Number
1262036-49-6
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Beta-secretase
Type
Reference compound
Related Pathways
Neuronal Signaling
Applications
Neuroscience-Neurodegeneration
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ly2886721-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
FC1=CN=C(C=C1)C(NC2=CC=C(C([C@@]34[C@]([H])(CSC(N)=N4)COC3)=C2)F)=O.[H]Cl
Molecular Formula
C18H17ClF2N4O2S
Molecular Weight
426.87
Precautions
P261-P280-P302+P352
References & Citations
[1]May PC1, et al. The potent BACE1 inhibitor LY2886721 elicits robust central Aβ pharmacodynamic responses in mice, dogs, and humans. J Neurosci. 2015 Jan 21;35 (3) :1199-210.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

LY-2886721 hydrochloride
CAS Number1262036-49-6
PubChem CID50902942
IUPAC NameN-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide;hydrochloride
Molecular FormulaC18H17ClF2N4O2S
Molecular Weight426.9
Topological Polar Surface Area115
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity610
SMILES
C1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N.Cl
InChI
InChI=1S/C18H16F2N4O2S.ClH/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18;/h1-6,10H,7-9H2,(H2,21,24)(H,23,25);1H/t10-,18-;/m0./s1
InChIKey
JHHMCINLHBUFHB-GHDSXOKHSA-N
Chemical Structure
2D Structure
2D structure of LY-2886721 hydrochloride
CAS: 1262036-49-6
CID: 50902942
Formula: C18H17ClF2N4O2S
MW: 426.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass426.0728810
Monoisotopic Mass426.0728810
Topological Polar Surface Area115 Ų
Heavy Atom Count28
Formal Charge0
Complexity610
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

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MBS3601086-01LY2886721
A10543-10LY2886721 10mg
A10543-5LY2886721 5mg
A10543-200LY2886721 200mg
A10543-100LY2886721 100mg

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