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Verubecestat (MK-8931)

CAT: 0244-S8564-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0244-S8564-25mgSize:25 mg
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CAS Number
1286770-55-5

Chemical Information

Verubecestat

Verubecestat is under investigation for the treatment of Alzheimer's Disease, Prodromal Alzheimer's disease, and Amnestic Mild Cognitive Impairment. Verubecestat is Merck’s investigational oral β-site amyloid precursor protein cleaving enzyme (BACE1 or β secretase) inhibitor. In July 2013, Merck announced positive results for Phase Ib trials of Verubecestat. In the study, administration of Verubecestat at doses of 12, 40 and 60 mg resulted in a dose-dependent and sustained reduction in the levels of Ab40, a measure of BACE1 activity, in CSF from baseline of 57, 79 and 84 percent, respectively.

CAS Number1286770-55-5
PubChem CID51352361
IUPAC NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
Molecular FormulaC17H17F2N5O3S
Molecular Weight409.4
XLogP0.6
Topological Polar Surface Area126
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity744
SMILES
C[C@]1(CS(=O)(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)F)F
InChI
InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
InChIKey
YHYKUSGACIYRML-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of Verubecestat
CAS: 1286770-55-5
CID: 51352361
Formula: C17H17F2N5O3S
MW: 409.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.4
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass409.10201692
Monoisotopic Mass409.10201692
Topological Polar Surface Area126 Ų
Heavy Atom Count28
Formal Charge0
Complexity744
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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