Avagacestat

Description: Avagacestat / BMS-708163 is a potent, selective, orally bioavailable γ-secretase inhibitor of Aβ40 and Aβ42 with IC50 of 0.3 nM and 0.27 nM, demonstrating a 193-fold selectivity against Notch and in Phase 2.

• Catalog: OFC1146699662
• CAS: 1146699-66-2
• Category: Fluorinated APIs
• Synonyms: BMS-708163
• Purity: >98%

• IUPAC Name: (2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoropentanamide
• InChI: InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
• InChI Key: XEAOPVUAMONVLA-QGZVFWFLSA-N
• Isomeric SMILES: C1=CC(=CC=C1S(=O)(=O)N(CC2=C(C=C(C=C2)C3=NOC=N3)F)[C@H](CCC(F)(F)F)C(=O)N)Cl

• Molecular Formula: C20H17ClF4N4O4S
• Molecular Weight: 520.88
• Appearance: White to off-white solid powder

• XLogP3-AA: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 520.0595166 g/mol
• Monoisotopic Mass: 520.0595166 g/mol
• Topological Polar Surface Area: 128Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 792