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Atabecestat

CAT: 0931-T14338-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T14338-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1200493-78-2
Target
BACE, Beta-Secretase
Related Pathways
Neuroscience
Purity
0.9977
Bioactivity
Atabecestat (JNJ-54861911) is a potent, brain-penetrant, and orally active β-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitor that achieves robust and high CSF Aβ reduction, is well-tolerated, and displays sustained pharmacokinetic (PK) and pharmacodynamic (PD) characteristics. Atabecestat (JNJ-54861911) has the potential for Alzheimer's Disease treatment[1].
Smiles
C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Molecular Formula
C18H14FN5OS
Molecular Weight
367.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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

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A22605-5Atabecestat 5mg
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