EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:759891 - zegruvirimat

Default Structure
ChEBI IDCHEBI:759891
ChEBI Namezegruvirimat
Stars
Last Modified30 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaC49H70N4O5S
Net Charge0
Average Mass827.189
Monoisotopic Mass826.50669
SMILES[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4(NCCN5CCS(=O)(=O)CC5)CC[C@@H](C(=C)C)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)C(C3=CC[C@@](COc4ncccc4C#N)(C(=O)O)CC3)=CC[C@]21C
InChIInChI=1S/C49H70N4O5S/c1-33(2)36-14-21-49(52-25-26-53-27-29-59(56,57)30-28-53)23-22-46(6)38(41(36)49)10-11-40-45(5)17-15-37(44(3,4)39(45)16-18-47(40,46)7)34-12-19-48(20-13-34,43(54)55)32-58-42-35(31-50)9-8-24-51-42/h8-9,12,15,24,36,38-41,52H,1,10-11,13-14,16-23,25-30,32H2,2-7H3,(H,54,55)/t36-,38+,39-,40+,41+,45-,46+,47+,48+,49-/m0/s1
InChIKeyPQBROJOHKLMPKM-ARSQLJQHSA-N
Roles Classification
Biological Roles:
antiviral agent  A substance that destroys or inhibits replication of viruses.
anti-HIV agent  An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus.
ChEBI Ontology
Outgoing Relation(s)
zegruvirimat (CHEBI:759891) has role anti-HIV agent (CHEBI:64946)
zegruvirimat (CHEBI:759891) has role antiviral agent (CHEBI:22587)
zegruvirimat (CHEBI:759891) is a triterpenoid (CHEBI:36615)
INN  Source
zegruvirimatWHO MedNet
Synonyms  Source
GSK-3739937ChEMBL
GSK3739937ChEMBL
VH-3739937ChEMBL
VH3739937ChEMBL