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CHEBI:85990 - panobinostat

ChEBI IDCHEBI:85990
ChEBI Namepanobinostat
Stars
DefinitionA hydroxamic acid obtained by formal condensation of the carboxy group of (2E)-3-[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoic acid with the amino group of hydroxylamine. A histone deacetylase inhibitor used (as its lactate salt) in combination with bortezomib and dexamethasone for the treatment of multiple myeloma.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC21H23N3O2
Net Charge0
Average Mass349.434
Monoisotopic Mass349.17903
SMILESCc1nc2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
InChIKeyFPOHNWQLNRZRFC-ZHACJKMWSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 3.5.1.98 (histone deacetylase) inhibitor  An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the function of histone deacetylase (EC 3.5.1.98).
Applications:
angiogenesis modulating agent  An agent that modulates the physiologic angiogenesis process. This is accomplished by endogenous angiogenic proteins and a variety of other chemicals and pharmaceutical agents.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
panobinostat (CHEBI:85990) has role angiogenesis modulating agent (CHEBI:50926)
panobinostat (CHEBI:85990) has role antineoplastic agent (CHEBI:35610)
panobinostat (CHEBI:85990) has role EC 3.5.1.98 (histone deacetylase) inhibitor (CHEBI:61115)
panobinostat (CHEBI:85990) is a cinnamamides (CHEBI:23247)
panobinostat (CHEBI:85990) is a hydroxamic acid (CHEBI:24650)
panobinostat (CHEBI:85990) is a methylindole (CHEBI:38460)
panobinostat (CHEBI:85990) is a secondary amino compound (CHEBI:50995)
panobinostat (CHEBI:85990) is conjugate base of panobinostat(1+) (CHEBI:85992)
Incoming Relation(s)
panobinostat(1+) (CHEBI:85992) is conjugate acid of panobinostat (CHEBI:85990)
IUPAC Name 
(2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide
INN  Source
panobinostatKEGG DRUG
Synonyms  Source
LBH589ChemIDplus
LBH 589ChemIDplus
Manual XrefsDatabases
D10319KEGG DRUG
PanobinostatWikipedia
4682DrugCentral
Registry NumbersSources
Reaxys:12257756Reaxys
CAS:404950-80-7KEGG DRUG
CAS:404950-80-7ChemIDplus
Citations