N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H,7aH-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

• ChemBase ID: 72618
• Molecular Formular: C18H16F2N4O2S
• Molecular Mass: 390.4070464
• Monoisotopic Mass: 390.09620321
• SMILES: c1c(ccc(n1)C(=O)Nc1ccc(c(c1)[C@@]12N=C(SC[C@@H]1COC2)N)F)F
• Canonical SMILES: Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]12COC[C@H]2CSC(=N1)N)F
• InChI: InChI=1S/C18H16F2N4O2S/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)/t10-,18-/m0/s1
• InChIKey: NIDRNVHMMDAAIK-YPMLDQLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H,7aH-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
• IUPAC Traditional name: N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
• Synonyms: LY2886721; LY 2886721

Database IDs

• CAS Number: 1262036-50-9
• PubChem SID: 162037543
• PubChem CID: 49837968

CALCULATED PROPERTIES

• Acid pKa: 10.451235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.60305697
• LogD (pH = 7.4): 2.1102576
• Log P: 2.4505944
• Molar Refractivity: 98.783 cm^3
• Polarizability: 36.72993 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2156

Research Area

• Description: Neurological Disease

Biological Activity

• Description: LY2886721 is an BACE inhibitor used for the treatment of Alzheimer’s Disease.
• Targets: BACE; γ-secretase
• In Vitro: LY2886721 is an oral, small molecule of ?-site amyloid protein cleaving enzyme (BACE) inhibitor with the potential to inhibit the synthesis of ?-amyloid and thereby to slow the clinical progression of AD. ^[1] LY2886721 can also targetγ-secretase to nhibit the synthesis of ?-amyloid. ^[2]
• Clinical Trials: LY2886721 is currently in a Phase II clinical trial in patients with Mild Cognitive Impairment.

References

• References: [1] Adru studies, 2012
• References: [2] Townsend M, et al. J Alzheimers Dis, 2011, 24 Suppl 2, 43-52.

REFERENCES

• Adru studies, 2012
• Townsend M, et al. J Alzheimers Dis, 2011, 24 Suppl 2, 43-52.