EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:75392 - LM-1685

ChEBI IDCHEBI:75392
ChEBI NameLM-1685
Stars
DefinitionAn indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a selective inhibitor of cyclooxygenase 2.
Last Modified25 February 2016
Submitternamrata
DownloadsMolfile
FormulaC18H16ClNO4S
Net Charge0
Average Mass377.849
Monoisotopic Mass377.04886
SMILESCOC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO4S/c1-24-18(21)17-10-13-9-15(25(2,22)23)7-8-16(13)20(17)11-12-3-5-14(19)6-4-12/h3-10H,11H2,1-2H3
InChIKeyUBZBOEWMQPWUKB-UHFFFAOYSA-N
Roles Classification
Biological Role:
cyclooxygenase 2 inhibitor  A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 2.
ChEBI Ontology
Outgoing Relation(s)
LM-1685 (CHEBI:75392) has role cyclooxygenase 2 inhibitor (CHEBI:50629)
LM-1685 (CHEBI:75392) is a indolyl carboxylate ester (CHEBI:46939)
LM-1685 (CHEBI:75392) is a methyl ester (CHEBI:25248)
LM-1685 (CHEBI:75392) is a monochlorobenzenes (CHEBI:83403)
LM-1685 (CHEBI:75392) is a sulfone (CHEBI:35850)
IUPAC Name 
methyl 1-(4-chlorobenzyl)-5-(methylsulfonyl)-1H-indole-2-carboxylate
Manual XrefsDatabases
LSM-5626LINCS
Registry NumbersSources
Reaxys:9144620Reaxys
Citations