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CHEBI:71957 - XL147

ChEBI IDCHEBI:71957
ChEBI NameXL147
Stars
DefinitionA sulfonamide that is the N-4-toluenesulfonyl (N-tosyl) derivative of N-(2,1,3-benzothiadiazol-5-yl)quinoxaline-2,3-diamine. A selective PI3K inhibitor used in cancer treatment.
Last Modified25 February 2016
SubmitterBijay
DownloadsMolfile
FormulaC21H16N6O2S2
Net Charge0
Average Mass448.533
Monoisotopic Mass448.07762
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
InChIKeyMQMKRQLTIWPEDM-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor  An inhibitor of phosphatidylinositol 3-kinase, EC 2.7.1.137, a family of related enzymes capable of phosphorylating the 3 position hydroxy group of the inositol ring of a phosphatidylinositol.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
XL147 (CHEBI:71957) has role antineoplastic agent (CHEBI:35610)
XL147 (CHEBI:71957) has role EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor (CHEBI:50914)
XL147 (CHEBI:71957) is a aromatic amine (CHEBI:33860)
XL147 (CHEBI:71957) is a benzothiadiazole (CHEBI:48864)
XL147 (CHEBI:71957) is a quinoxaline derivative (CHEBI:38771)
XL147 (CHEBI:71957) is a sulfonamide (CHEBI:35358)
IUPAC Name 
N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
Synonyms  Source
XL 147ChemIDplus
XL-147ChemIDplus
Manual XrefsDatabases
LSM-5998LINCS
Registry NumbersSources
CAS:1033110-57-4ChemIDplus
Citations