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CHEBI:71958 - XL765

Default Structure
ChEBI IDCHEBI:71958
ChEBI NameXL765
Stars
DefinitionA sulfonamide obtained by formal condensation of the sulfonic acid group of 4-[(3-methoxy-4-methylbenzoyl)amino]benzenesulfonic acid with the primary aromatic amino group of N-(3,5-dimethoxyphenyl)quinoxaline-2,3-diamine. A dual PI3K/mTOR inhibitor used in cancer treatment.
Last Modified24 February 2016
SubmitterBijay
DownloadsMolfile
FormulaC31H29N5O6S
Net Charge0
Average Mass599.669
Monoisotopic Mass599.18385
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1
InChIInChI=1S/C31H29N5O6S/c1-19-9-10-20(15-28(19)42-4)31(37)33-21-11-13-25(14-12-21)43(38,39)36-30-29(34-26-7-5-6-8-27(26)35-30)32-22-16-23(40-2)18-24(17-22)41-3/h5-18H,1-4H3,(H,32,34)(H,33,37)(H,35,36)
InChIKeyHJSSPYJVWLTYHG-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
mTOR inhibitor  A protein kinase inhibitor of the mammalian target of rapamycin (mTOR), a protein that regulates cell growth, cell proliferation, cell motility, cell survival, protein synthesis and transcription. mTOR inhibitors are used to prevent transplant rejection and in treatment of cancer.
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)
XL765 (CHEBI:71958) has role antineoplastic agent (CHEBI:35610)
XL765 (CHEBI:71958) has role EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor (CHEBI:50914)
XL765 (CHEBI:71958) has role mTOR inhibitor (CHEBI:68481)
XL765 (CHEBI:71958) is a aromatic amine (CHEBI:33860)
XL765 (CHEBI:71958) is a aromatic ether (CHEBI:35618)
XL765 (CHEBI:71958) is a benzamides (CHEBI:22702)
XL765 (CHEBI:71958) is a quinoxaline derivative (CHEBI:38771)
XL765 (CHEBI:71958) is a sulfonamide (CHEBI:35358)
IUPAC Name 
N-[4-({3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide
Synonyms  Source
XL 765ChEBI
XL-765ChEBI
Manual XrefsDatabases
LSM-1174LINCS
Citations