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CHEBI:4732 - E3040

ChEBI IDCHEBI:4732
ChEBI NameE3040
Stars
DefinitionA member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease.
Last Modified22 August 2019
DownloadsMolfile
FormulaC16H17N3OS
Net Charge0
Average Mass299.399
Monoisotopic Mass299.10923
SMILESCNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
InChIInChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
InChIKeyIONAQTGMWFXHIX-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor  A lipoxygenase inhibitor that interferes with the action of arachidonate 5-lipoxygenase (EC 1.13.11.34).
Applications:
anti-inflammatory drug  A substance that reduces or suppresses inflammation.
uricosuric drug  A gout suppressant that acts directly on the renal tubule to increase the excretion of uric acid, thus reducing its concentrations in plasma.
ChEBI Ontology
Outgoing Relation(s)
E3040 (CHEBI:4732) has role anti-inflammatory drug (CHEBI:35472)
E3040 (CHEBI:4732) has role EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor (CHEBI:64964)
E3040 (CHEBI:4732) has role uricosuric drug (CHEBI:35841)
E3040 (CHEBI:4732) is a benzothiazoles (CHEBI:37947)
E3040 (CHEBI:4732) is a organic hydroxy compound (CHEBI:33822)
E3040 (CHEBI:4732) is a pyridines (CHEBI:26421)
E3040 (CHEBI:4732) is a secondary amino compound (CHEBI:50995)
Incoming Relation(s)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) has functional parent E3040 (CHEBI:4732)
E3040 glucuronide (CHEBI:4733) has functional parent E3040 (CHEBI:4732)
IUPAC Name 
5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol
Synonyms  Source
E3040KEGG COMPOUND
E-3040ChEBI
6-hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl) benzothiazoleChEBI
Manual XrefsDatabases
C11593KEGG COMPOUND
Registry NumbersSources
CAS:145096-30-6ChemIDplus
Citations