EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:759968 - emestedastat

Default Structure
ChEBI IDCHEBI:759968
ChEBI Nameemestedastat
Stars
Last Modified30 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaC19H19N5O2S
Net Charge0
Average Mass381.461
Monoisotopic Mass381.12595
SMILES[H][C@]12CC[C@]([H])(C[C@@](O)(c3ncccn3)C1)N2C(=O)c1csc(-c2cnnc2)c1
InChIInChI=1S/C19H19N5O2S/c25-17(12-6-16(27-11-12)13-9-22-23-10-13)24-14-2-3-15(24)8-19(26,7-14)18-20-4-1-5-21-18/h1,4-6,9-11,14-15,26H,2-3,7-8H2,(H,22,23)/t14-,15+,19+
InChIKeyMMZFGTAMARVHAF-QWHZDKJVSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
emestedastat (CHEBI:759968) is a tropane alkaloid (CHEBI:37332)
INN  Source
emestedastatWHO MedNet
Synonyms  Source
Ue2343ChEMBL
UE-2343ChEMBL
XanamemChEMBL