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Avagacestat (BMS-708163)

Avagacestat (BMS-708163) structure

CAS No:
1146699-66-2
Formula:
C20H17ClF4N4O4S
Chemical Name:
Avagacestat (BMS-708163)
Synonyms:
(2R)-2-[N-[(4-Chlorophenyl)sulfonyl]-N-[2-fluoro-4-(1,2,4-oxadiazol-3-yl)benzyl]amino]-5,5,5-trifluoropentanamide;BMS-708163;(2R)-2-[[(4-chlorophenyl)sulfonyl][[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoro-pentanamide;(R)-2-(4-chloro-N-(2-fluoro-4-(1,2,4-oxadiazol-3-yl)benzyl)phenylsulfonamido)-5,5,5-trifluoropentanamide;BMS-708163 (Avagacestat);Avagacestat;Avagacestat (BMS-708163);(R)-2-(4-Chloro-N-(2-fluoro-4-(1,2,4-oxadiazol-3-yl)benzyl)-phenylsulfonamido)-5,5,5-trifluoropen
Categories:
Biochemical Engineering > Inhibitors

Description

BMS-708163 is a potent inhibitor of γ-secretase, with IC50s of 0.27 nM and 0.30 nM for Aβ42 and Aβ40 inhibition; BMS-708163 also inhibits NICD (Notch IntraCellular Domain) with IC50 of 0.84 nM and shows weak inhibition of CYP2C19, with IC50 of 20 μM.

Avagacestat is an oxadiazole and a ring assembly.|Avagacestat has been investigated for the basic science and treatment of Alzheimer Disease.

Avagacestat (BMS-708163) Basic Attributes

Molecular Weight：

520.8849928

Exact Mass：

520.059509

UNII：

TQ44WWY45Q

DSSTox ID：

DTXSID40150811

Characteristics

PSA：

128

XLogP3：

Appearance：

White to off-white solid

Density：

1.488

Boiling Point：

652.258ºC at 760 mmHg

Flash Point：

348.3±34.3 °C

Refractive Index：

1.564

Safety Information

Transport codes：

NONH for all modes of transport

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H315-H319-H335

Drug Information

MeSH Entry Terms：

avagacestat

Avagacestat (BMS-708163) Use and Manufacturing

Step C. Step C. (2R)-2-[[(4-Chlorophenyl)sulfonyl][[2-fluoro-4-(1, 2, 4-oxadiazol-3-yl)phenyl]methyl]amino]-5, 5, 5-trifluoropentanamide; To a solution of (R)-2-(4-chloro-N-(4-cyano-2-fluorobenzyl)phenylsulfonamido)-5, 5, 5-trifluoropentanamide (6.5 g, 13.6 mmol) in EtOH (70 mL) was added NHStep B, Procedure 2 Step D.

Computed Properties

Molecular Weight:520.9
XLogP3:4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:9
Exact Mass:520.0595166
Monoisotopic Mass:520.0595166
Topological Polar Surface Area:128
Heavy Atom Count:34
Complexity:792
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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