EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:192805 - varespladib methyl

ChEBI IDCHEBI:192805
ChEBI Namevarespladib methyl
Stars
DefinitionA methyl ester resulting from the formal condensation of the carboxy group of varespladib with methanol. It is a potential therapy for the treatment of snakebite envenomings in which toxicity depends on the action of PLA2s.
Last Modified4 August 2022
SubmitterAdnan
DownloadsMolfile
FormulaC22H22N2O5
Net Charge0
Average Mass394.427
Monoisotopic Mass394.15287
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1
InChIInChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)
InChIKeyVJYDOJXJUCJUHL-UHFFFAOYSA-N
Roles Classification
Biological Role:
EC 3.1.1.4 (phospholipase A2) inhibitor  An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of phospholipase A2 (EC 3.1.1.4).
Applications:
prodrug  A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
anti-inflammatory drug  A substance that reduces or suppresses inflammation.
antidote  Any protective agent counteracting or neutralizing the action of poisons.
ChEBI Ontology
Outgoing Relation(s)
varespladib methyl (CHEBI:192805) has functional parent varespladib (CHEBI:189668)
varespladib methyl (CHEBI:192805) has role anti-inflammatory drug (CHEBI:35472)
varespladib methyl (CHEBI:192805) has role antidote (CHEBI:50247)
varespladib methyl (CHEBI:192805) has role EC 3.1.1.4 (phospholipase A2) inhibitor (CHEBI:50469)
varespladib methyl (CHEBI:192805) has role prodrug (CHEBI:50266)
varespladib methyl (CHEBI:192805) is a aromatic ether (CHEBI:35618)
varespladib methyl (CHEBI:192805) is a benzenes (CHEBI:22712)
varespladib methyl (CHEBI:192805) is a indoles (CHEBI:24828)
varespladib methyl (CHEBI:192805) is a methyl ester (CHEBI:25248)
varespladib methyl (CHEBI:192805) is a primary carboxamide (CHEBI:140324)
IUPAC Name 
methyl ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetate
Synonyms  Source
LY-333013ChemIDplus
LY333013ChemIDplus
LY 333013ChemIDplus
S3013ChemIDplus
A-002ChemIDplus
S 3013ChemIDplus
Manual XrefsDatabases
DB05737DrugBank
HMDB0259767HMDB
D08221KEGG DRUG
8062590ChemSpider
Registry NumbersSources
CAS:172733-08-3ChemIDplus
Citations