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CHEBI:47147 - DAS645

ChEBI IDCHEBI:47147
ChEBI NameDAS645
Stars
Secondary ChEBI IDsCHEBI:38301, CHEBI:47146
Last Modified21 November 2019
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC21H19Cl3N2O4S
Net Charge0
Average Mass501.819
Monoisotopic Mass500.01311
SMILESCC(C)(C)n1nc(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1O
InChIInChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3
InChIKeyHVZVWLVEDDWLOA-UHFFFAOYSA-N
Roles Classification
Biological Role:
EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor  An EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 atoms of oxygen) inhibitor that interferes with the activity of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27).
ChEBI Ontology
Outgoing Relation(s)
DAS645 (CHEBI:47147) has role EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor (CHEBI:38317)
DAS645 (CHEBI:47147) is a aromatic ketone (CHEBI:76224)
DAS645 (CHEBI:47147) is a benzoylpyrazole (CHEBI:38318)
DAS645 (CHEBI:47147) is a dichlorobenzene (CHEBI:23697)
DAS645 (CHEBI:47147) is a sulfone (CHEBI:35850)
IUPAC Name 
[1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1H-pyrazol-4-yl][2-chloro-4-(methanesulfonyl)phenyl]methanone
Manual XrefsDatabases
645PDBeChem