ML355 (CHEBI:195557)

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ChEBI Name	ML355

ChEBI ID	CHEBI:195557

Definition	A sulfonamide resulting from the formal condensation of the amino group of 2-aminobenzothiazole with the sulfo group of 4-[(2-hydroxy-3-methoxybenzyl)amino]benzenesulfonic acid. It is an inhibitor of 12-lipoxygenase, being developed by Veralox Therapeutics for the treatment of heparin-induced thrombocytopenia and thrombosis.

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

Submitter	Doug Howe

Supplier Information

Download	Molfile XML SDF

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Formula

C21H19N3O4S2

Net Charge

Average Mass

441.520

Monoisotopic Mass

441.08170

InChI

InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)

InChIKey

OWHBVKBNNRYMIN-UHFFFAOYSA-N

SMILES

COC1=CC=CC(CNC2=CC=C(C=C2)S(=O)(=O)NC2=NC3=CC=CC=C3S2)=C1O

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 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor A lipoxygenase inhibitor that interferes with the action of arachidonate 12-lipoxygenase (EC 1.13.11.31).

Application(s):	platelet aggregation inhibitor A drug or agent which antagonizes or impairs any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.

ChEBI Ontology
Outgoing	ML355 (CHEBI:195557) has functional parent 2-aminobenzothiazole (CHEBI:167751) ML355 (CHEBI:195557) has role EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor (CHEBI:64995) ML355 (CHEBI:195557) has role platelet aggregation inhibitor (CHEBI:50427) ML355 (CHEBI:195557) is a benzothiazoles (CHEBI:37947) ML355 (CHEBI:195557) is a monomethoxybenzene (CHEBI:25235) ML355 (CHEBI:195557) is a phenols (CHEBI:33853) ML355 (CHEBI:195557) is a secondary amino compound (CHEBI:50995) ML355 (CHEBI:195557) is a substituted aniline (CHEBI:48975) ML355 (CHEBI:195557) is a sulfonamide (CHEBI:35358)

IUPAC Name

N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxybenzyl)amino]benzenesulfonamide

Synonyms	Sources
ML 355	SUBMITTER
ML-355	SUBMITTER
N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide	IUPAC
VLX 1005	ChEBI
VLX-1005	ChEBI
VLX1005	ChEBI

Registry Number	Type	Source
1532593-30-8	CAS Registry Number	ChEBI

Last Modified

21 August 2023