avagacestat   Click here for help

GtoPdb Ligand ID: 6489

Synonyms: BMS-708163
Compound class: Synthetic organic
Comment: Avagacestat is an oral gamma-secretase inhibitor designed for the selective inhibition of A-beta generation relative to Notch substrates in the treatment of Alzheimer's Disease but Phase 2 data did not support advancement to Phase 3
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 127.77
Molecular weight 520.06
XLogP 4.63
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)C(N(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccc(cc1F)c1nocn1)CCC(F)(F)F
Isomeric SMILES NC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccc(cc1F)c1nocn1)CCC(F)(F)F
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9351 avagacestat
Synonyms Click here for help
Database Links Click here for help
CAS Registry No. 1146699-66-2 (source: PubChem)
ChEMBL Ligand CHEMBL1090771
GtoPdb PubChem SID 178103103
PubChem CID 46883536
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Cat. No. 6363