pevonedistat (CHEBI:145535)

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CHEBI:145535 - pevonedistat

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ChEBI ID	CHEBI:145535
ChEBI Name	pevonedistat
Stars
Definition	A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine which is substituted by a (1S)-2,3-dihydro-1H-inden-1-ylnitrilo group at position 4 and by a (1S,3S,4S)-3-hydroxy-4-[(sulfamoyloxy)methyl]cyclopentyl group at position 7. It is a potent and selective NEDD8-activating enzyme inhibitor with an IC₅₀ of 4.7 nM, and currently under clinical investigation for the treatment of acute myeloid leukemia (AML) and myelodysplastic syndromes.
Last Modified	28 November 2019
Submitter	Adnan
Downloads	Molfile

Formula	C21H25N5O4S
Net Charge	0
Average Mass	443.529
Monoisotopic Mass	443.16273
SMILES	NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChI	InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
InChIKey	MPUQHZXIXSTTDU-QXGSTGNESA-N

Wikipedia

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:	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)
	pevonedistat (CHEBI:145535) has role antineoplastic agent (CHEBI:35610)
	pevonedistat (CHEBI:145535) has role apoptosis inducer (CHEBI:68495)
	pevonedistat (CHEBI:145535) is a cyclopentanols (CHEBI:23495)
	pevonedistat (CHEBI:145535) is a indanes (CHEBI:46940)
	pevonedistat (CHEBI:145535) is a pyrrolopyrimidine (CHEBI:38670)
	pevonedistat (CHEBI:145535) is a secondary amino compound (CHEBI:50995)
	pevonedistat (CHEBI:145535) is a sulfamidate (CHEBI:51872)

IUPAC Name
[(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate

INNs	Source
pevonedistatum	WHO MedNet
pevonedistat	WHO MedNet
pévonédistat	WHO MedNet
pevonedistat	WHO MedNet

Synonyms	Source
MLN4924	DrugBank
MLN 4924	ChemIDplus
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxy-cyclopentyl]methyl sulfamate	PDBeChem
MLN-4924	LINCS

Manual Xrefs	Databases
DB11759	DrugBank
D10413	KEGG DRUG
Pevonedistat	Wikipedia
B39	PDBeChem
LSM-6263	LINCS

Registry Numbers	Sources
CAS:905579-51-3	ChemIDplus

Citations