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
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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
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Molecular structure representations generated using Open Babel