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CHEBI:195557 - ML355

ChEBI IDCHEBI:195557
ChEBI NameML355
Stars
DefinitionA 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.
Last Modified21 August 2023
Submitterdoughowe
DownloadsMolfile
FormulaC21H19N3O4S2
Net Charge0
Average Mass441.534
Monoisotopic Mass441.08170
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O
InChIInChI=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)
InChIKeyOWHBVKBNNRYMIN-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor  A lipoxygenase inhibitor that interferes with the action of arachidonate 12-lipoxygenase (EC 1.13.11.31).
Application:
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 Relation(s)
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  Source
ML 355SUBMITTER
ML-355SUBMITTER
N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamideIUPAC
VLX1005ChEBI
VLX 1005ChEBI
VLX-1005ChEBI
Manual XrefsDatabases
ZR5PDBeChem
Registry NumbersSources
CAS:1532593-30-8ChEBI
Citations