panobinostat (CHEBI:85990)

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ChEBI Name	panobinostat

ChEBI ID	CHEBI:85990

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C21H23N3O2

Net Charge

Average Mass

349.42620

Monoisotopic Mass

349.17903

InChI

InChI=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+

InChIKey

FPOHNWQLNRZRFC-ZHACJKMWSA-N

SMILES

Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	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).

Application(s):	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	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	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
panobinostat	KEGG DRUG

Last Modified

22 February 2017