Pevonedistat
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
Molecular Identity
Pevonedistat
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID: 16720766
Pevonedistat is 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. It has a role as an antineoplastic agent and an apoptosis inducer. It is a member of cyclopentanols, a pyrrolopyrimidine, a member of indanes, a secondary amino compound and a sulfamidate.
2D Structure
Properties
C21H25N5O4S
Molecular Formula
443.50
Molecular Weight
g/mol
443.1627
Exact Mass
Da
1.7
XLogP
Drug-like (Lipinski: < 5)
141
TPSA
May have limited oral absorption
3
H-Bond Donors
8
H-Bond Acceptors
734
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Pevonedistat905579-51-3MLN4924MLN 4924MLN-4924pevonedistatumMLN-4924003S3AZD8D215CHEBI:145535DTXSID701022549((1S,2S,4R)-4-(4-((1S)-2,3-dihydro-1H-inden-1-ylamino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulphamate((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[(1s,2s,4r)-4-{4-[(1s)-2,3-Dihydro-1h-Inden-1-Ylamino]-7h-Pyrrolo[2,3-D]pyrimidin-7-Yl}-2-Hydroxycyclopentyl]methyl SulfamateSulfamic acid, ((1S,2S,4R)-4-(4-(((1S)-2,3-dihydro-1H-inden-1-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl esterSulfamic acid, [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester
Data from PubChem (NCBI)
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