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MLN-4924 hydrochloride

CAT: 1410-M10555-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M10555-01Size:5 mg
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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
1160295-21-5
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
479.9803
Molecular Formula
C21H26ClN5O4S
Notes
Research use only, not for human use.
Receptor
NEDD8

Chemical Information

Pevonedistat Hydrochloride

Pevonedistat Hydrochloride is the hydrochloride salt form of pevonedistat, a small molecule inhibitor of Nedd8 activating enzyme (NAE) with potential antineoplastic activity. Pevonedistat binds to and inhibits NAE, which may result in the inhibition of tumor cell proliferation and survival. NAE activates Nedd8 (Neural precursor cell expressed, developmentally down-regulated 8), an ubiquitin-like (UBL) protein that modifies cellular targets in a pathway that is parallel to but distinct from the ubiquitin-proteasome pathway (UPP). Functioning in diverse regulatory activities, proteins conjugated to UBLs like Nedd8 typically are not targeted for proteasomal degradation.

CAS Number1160295-21-5
PubChem CID66576990
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;hydrochloride
Molecular FormulaC21H26ClN5O4S
Molecular Weight480.0
Topological Polar Surface Area141
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count32
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.Cl
InChI
InChI=1S/C21H25N5O4S.ClH/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);1H/t14-,15+,18-,19-;/m0./s1
InChIKey
HJKDNNXKYODZJI-BVMPOVDASA-N
Chemical Structure
2D Structure
2D structure of Pevonedistat Hydrochloride
CAS: 1160295-21-5
CID: 66576990
Formula: C21H26ClN5O4S
MW: 480.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass479.1394032
Monoisotopic Mass479.1394032
Topological Polar Surface Area141 Ų
Heavy Atom Count32
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 Count2
Compound Is CanonicalizedYes

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