CHEBI:90939 - ixazomib citrate

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ChEBI Name ixazomib citrate
ChEBI ID CHEBI:90939
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C20H23BCl2N2O9
Net Charge 0
Average Mass 517.122
Monoisotopic Mass 516.087
InChI InChI=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
InChIKey MBOMYENWWXQSNW-AWEZNQCLSA-N
SMILES C(NCC(N[C@@H](CC(C)C)B1OC(C(O1)(CC(=O)O)CC(=O)O)=O)=O)(C2=CC(=CC=C2Cl)Cl)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application(s): 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.
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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 Sources
MLN 9708 ChemIDplus
MLN9708 ChemIDplus
Brand Name Source
NINLARO KEGG DRUG
Manual Xrefs Databases
D10131 KEGG DRUG
Ixazomib Wikipedia
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Registry Numbers Types Sources
1239908-20-3 CAS Registry Number KEGG DRUG
1239908-20-3 CAS Registry Number ChemIDplus
27723083 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
14 January 2016