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MLN-4924

CAT: 1410-M16509-02Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
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CAT#:1410-M16509-02Size:1 mL x 10 mM in DMSO
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Description
An analog of adenosine 5’-monophosphate that potently and selectively inhibits NEDD8-activating enzyme (NAE) with IC50 of 4.7 nM.
CAS Number
905579-51-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
443.5193
Molecular Formula
C21H25N5O4S
Notes
Research use only, not for human use.
Receptor
NAE

Chemical Information

Pevonedistat

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.

CAS Number905579-51-3
PubChem CID16720766
IUPAC Name[(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 FormulaC21H25N5O4S
Molecular Weight443.5
XLogP1.7
Topological Polar Surface Area141
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity734
SMILES
C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N
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
Chemical Structure
2D Structure
2D structure of Pevonedistat
CAS: 905579-51-3
CID: 16720766
Formula: C21H25N5O4S
MW: 443.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.5
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass443.16272547
Monoisotopic Mass443.16272547
Topological Polar Surface Area141 Ų
Heavy Atom Count31
Formal Charge0
Complexity734
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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