CHEBI:145535 - pevonedistat

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ChEBI Name pevonedistat
ChEBI ID CHEBI:145535
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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C21H25N5O4S
Net Charge 0
Average Mass 443.520
Monoisotopic Mass 443.16273
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
SMILES C1=CC2=C(C=C1)[C@H](CC2)NC3=C4C(=NC=N3)N(C=C4)[C@@H]5C[C@H]([C@H](C5)O)COS(N)(=O)=O
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): apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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 Sources
pevonedistat WHO MedNet
pevonedistat WHO MedNet
pévonédistat WHO MedNet
pevonedistatum WHO MedNet
Synonyms Sources
[(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 ChemIDplus
MLN-4924 LINCS
MLN4924 DrugBank
Manual Xrefs Databases
B39 PDBeChem
D10413 KEGG DRUG
DB11759 DrugBank
LSM-6263 LINCS
Pevonedistat Wikipedia
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Registry Number Type Source
905579-51-3 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
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Last Modified
28 November 2019