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Atabecestat

CAT: 0013-GTR19204008-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204008-01Size:1 mg
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Description
Atabecestat (JNJ-54861911) is a brain-penetrant, orally administered BACE1 inhibitor investigated for preclinical Alzheimer's disease. It has been studied in vitro and in vivo for its ability to reduce amyloid-beta production and has been evaluated in clinical trials targeting early disease intervention.
CAS Number
1200493-78-2
Product Name Alternative
BACE1, Atabecestat, JNJ 54861911, JNJ54861911, JNJ-54861911, RSC-385896
Field of Research
Neuroscience
Purity
98.49% (May vary between batches)
Solubility
DMSO:200 mg/mL (544.37 mM)
Smiles
C[C@]1 (C=CSC (N) =N1) c1cc (NC (=O) c2ccc (cn2) C#N) ccc1F
Molecular Formula
C18H14FN5OS
Molecular Weight
367.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Atabecestat

Atabecestat is under investigation in clinical trial NCT02211079 (A Study to Assess Effect of JNJ-54861911 on Pharmacokinetics of Cocktail Representatives for Cytochrome P450 (CYP) 3A4, CYP2B6, CYP2C9, and CYP1A2 Substrates).

CAS Number1200493-78-2
PubChem CID68254185
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
Molecular FormulaC18H14FN5OS
Molecular Weight367.4
XLogP2
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity659
SMILES
C[C@]1(C=CSC(=N1)N)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
InChI
InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKey
VLLFGVHGKLDDLW-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of Atabecestat
CAS: 1200493-78-2
CID: 68254185
Formula: C18H14FN5OS
MW: 367.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight367.4
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass367.09030942
Monoisotopic Mass367.09030942
Topological Polar Surface Area129 Ų
Heavy Atom Count26
Formal Charge0
Complexity659
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

Alternative Products

CatalogName
BA8440-1Atabecestat
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A22605-25Atabecestat 25mg
A22605-100Atabecestat 100mg
A22605-10Atabecestat 10mg
A22605-50Atabecestat 50mg
A22605-5Atabecestat 5mg
A22605-10mM-DAtabecestat 10mM * 1mL in DMSO

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