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Verubecestat Free Base

CAS No.:
1286770-55-5
Catalog Number:
AG000YAT
Molecular Formula:
C17H17F2N5O3S
Molecular Weight:
409.4104
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$91
- +
2mg
99%
1 week
United States
$133
- +
5mg
99%
1 week
United States
$168
- +
10mg
99%
1 week
United States
$223
- +
25mg
99%
1 week
United States
$390
- +
50mg
99%
1 week
United States
$640
- +
100mg
99%
1 week
United States
$918
- +
Product Description
Catalog Number:
AG000YAT
Chemical Name:
Verubecestat Free Base
CAS Number:
1286770-55-5
Molecular Formula:
C17H17F2N5O3S
Molecular Weight:
409.4104
MDL Number:
MFCD28963974
IUPAC Name:
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
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
InChI Key:
YHYKUSGACIYRML-KRWDZBQOSA-N
SMILES:
Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)N=C(N)N(S(=O)(=O)C1)C)F
UNII:
J1I0P6WT7T
Properties
Complexity:
744  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
409.102g/mol
Formal Charge:
0
Heavy Atom Count:
28  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
409.412g/mol
Monoisotopic Mass:
409.102g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6  
Literature
Title Journal
Randomized Trial of Verubecestat for Mild-to-Moderate Alzheimer's Disease. The New England journal of medicine 20180503
Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A β-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. Journal of medicinal chemistry 20161208
Properties