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CHEBI:90939 - ixazomib citrate

ChEBI IDCHEBI:90939
ChEBI Nameixazomib citrate
Stars
DefinitionA glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of 2,2'-{2-[(1R)-1-amino-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid. A prodrug for ixazomib that is used in combination therapy for treatment of multiple myeloma.
Last Modified14 January 2016
SubmitterSteve
DownloadsMolfile
FormulaC20H23BCl2N2O9
Net Charge0
Average Mass517.127
Monoisotopic Mass516.08737
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1
InChIInChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1
InChIKeyMBOMYENWWXQSNW-AWEZNQCLSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
prodrug  A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
proteasome inhibitor  A drug that blocks the action of proteasomes, cellular complexes that break down proteins.
orphan drug  Any drug that has been developed specifically for treatment of a rare medical condition, the condition itself being known as an orphan disease.
ChEBI Ontology
Outgoing Relation(s)
ixazomib citrate (CHEBI:90939) has functional parent ixazomib (CHEBI:90942)
ixazomib citrate (CHEBI:90939) has role antineoplastic agent (CHEBI:35610)
ixazomib citrate (CHEBI:90939) has role apoptosis inducer (CHEBI:68495)
ixazomib citrate (CHEBI:90939) has role orphan drug (CHEBI:71031)
ixazomib citrate (CHEBI:90939) has role prodrug (CHEBI:50266)
ixazomib citrate (CHEBI:90939) has role proteasome inhibitor (CHEBI:52726)
ixazomib citrate (CHEBI:90939) is a 1,3,2-dioxaborolane (CHEBI:51636)
ixazomib citrate (CHEBI:90939) is a benzamides (CHEBI:22702)
ixazomib citrate (CHEBI:90939) is a dichlorobenzene (CHEBI:23697)
ixazomib citrate (CHEBI:90939) is a glycine derivative (CHEBI:24373)
ixazomib citrate (CHEBI:90939) is a oxo dicarboxylic acid (CHEBI:36145)
IUPAC Name 
2,2'-{2-[(1R)-1-{[N-(2,5-dichlorobenzoyl)glycyl]amino}-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid
Synonyms  Source
MLN 9708ChemIDplus
MLN9708ChemIDplus
Brand Name  Source
NINLAROKEGG DRUG
Manual XrefsDatabases
D10131KEGG DRUG
IxazomibWikipedia
Registry NumbersSources
Reaxys:27723083Reaxys
CAS:1239908-20-3ChemIDplus
CAS:1239908-20-3KEGG DRUG
Citations