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CHEBI:229765 - XPO1-IN-1

ChEBI IDCHEBI:229765
ChEBI NameXPO1-IN-1
Stars
DefinitionA member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1E)-3-amino-2-{4-[(methylsulfonyl)amino]phenyl}-3-oxoprop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is an exportin 1 inhibitor.
Last Modified13 March 2024
SubmitterAdnan
DownloadsMolfile
FormulaC20H15F6N5O3S
Net Charge0
Average Mass519.427
Monoisotopic Mass519.07998
SMILESCS(=O)(=O)Nc1ccc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1
InChIInChI=1S/C20H15F6N5O3S/c1-35(33,34)30-15-4-2-11(3-5-15)16(17(27)32)9-31-10-28-18(29-31)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h2-10,30H,1H3,(H2,27,32)/b16-9+
InChIKeyWULLCOQWAPGBSM-CXUHLZMHSA-N
Roles Classification
Biological Roles:
exportin 1 inhibitor  Any inhibitor of exportin 1.
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
XPO1-IN-1 (CHEBI:229765) has role antineoplastic agent (CHEBI:35610)
XPO1-IN-1 (CHEBI:229765) has role apoptosis inducer (CHEBI:68495)
XPO1-IN-1 (CHEBI:229765) has role exportin 1 inhibitor (CHEBI:229763)
XPO1-IN-1 (CHEBI:229765) is a (trifluoromethyl)benzenes (CHEBI:83565)
XPO1-IN-1 (CHEBI:229765) is a enamide (CHEBI:51751)
XPO1-IN-1 (CHEBI:229765) is a sulfonamide (CHEBI:35358)
XPO1-IN-1 (CHEBI:229765) is a triazoles (CHEBI:35727)
IUPAC Name 
(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-{4-[(methylsulfonyl)amino]phenyl}prop-2-enamide
Citations