CHEBI:177493 - Avagacestat

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Avagacestat
ChEBI ID CHEBI:177493
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H17ClF4N4O4S
Net Charge 0
Average Mass 520.880
Monoisotopic Mass 520.05952
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
InChIKey XEAOPVUAMONVLA-QGZVFWFLSA-N
SMILES ClC1=CC=C(S(=O)(=O)N([C@H](CCC(F)(F)F)C(=O)N)CC2=C(F)C=C(C=C2)C=3N=CON3)C=C1
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in Sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing Avagacestat (CHEBI:177493) is a oxadiazole (CHEBI:46685)
Avagacestat (CHEBI:177493) is a ring assembly (CHEBI:36820)
IUPAC Name
(2R)-2-[(4-chlorophenyl)sulonyl-[[2-luoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-triluoropentanamide
Manual Xrefs Databases
24670668 ChemSpider
D09869 KEGG DRUG
DB11893 KEGG DRUG
EN9 PDBeChem
LSM-45535 LINCS
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Registry Number Type Source
1146699-66-2 CAS Registry Number ChemIDplus