E3040 (CHEBI:4732)

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ChEBI Name	E3040

ChEBI ID	CHEBI:4732

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

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Formula

C16H17N3OS

Net Charge

Average Mass

299.390

Monoisotopic Mass

299.10923

InChI

InChI=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)

InChIKey

IONAQTGMWFXHIX-UHFFFAOYSA-N

SMILES

C1(=C(CC2=CN=CC=C2)C3=C(C(C)=C1O)SC(NC)=N3)C

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	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).

Application(s):	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	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	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	Sources
6-hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl) benzothiazole	ChEBI
E-3040	ChEBI
E3040	KEGG COMPOUND

Registry Number	Type	Source
145096-30-6	CAS Registry Number	ChemIDplus

Last Modified

22 August 2019