begacestat   Click here for help

GtoPdb Ligand ID: 6979

Synonyms: GSI-953
Compound class: Synthetic organic
Comment: Begacestat is a thiophene sulfonamide gamma-secretase inhibitor (GSI) for Alzheimer's Disease that selectively inhibits cleavage of APP over Notch [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 103.02
Molecular weight 390.95
XLogP 2.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(C(C(F)(F)F)C(F)(F)F)NS(=O)(=O)c1ccc(s1)Cl
Isomeric SMILES OC[C@H](C(C(F)(F)F)C(F)(F)F)NS(=O)(=O)c1ccc(s1)Cl
InChI InChI=1S/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16/h1-2,4,7,17-18H,3H2/t4-/m1/s1
InChI Key PSXOKXJMVRSARX-SCSAIBSYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide
International Nonproprietary Names Click here for help
INN number INN
8845 begacestat
Synonyms Click here for help
GSI-953
Database Links Click here for help
CAS Registry No. 769169-27-9 (source: PubChem)
ChEMBL Ligand CHEMBL463981
GtoPdb PubChem SID 178103558
PubChem CID 11269353
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Tocris
Begacestat
Cat. No. 4283