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    Pevonedistat

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Mln4924, Mln-4924, 905579-51-3, Mln 4924, Pevonedistat (mln-4924), ((1s,2s,4r)-4-(4-(((s)-2,3-dihydro-1h-inden-1-yl)amino)-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulfamate
    Molecular Formula
    C21H25N5O4S
    Molecular Weight
    443.5  g/mol
    InChI Key
    MPUQHZXIXSTTDU-QXGSTGNESA-N
    FDA UNII
    S3AZD8D215
    Pevonedistat is 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.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 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
    2.1.2 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
    2.1.3 InChI Key
    MPUQHZXIXSTTDU-QXGSTGNESA-N
    2.1.4 Canonical SMILES
    C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)COS(=O)(=O)N
    2.1.5 Isomeric 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
    2.2 Other Identifiers
    2.2.1 UNII
    S3AZD8D215
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. ((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

    2. ((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

    3. 4-(4-((1s)-2,3-dihydro-1h-inden-1-ylamino)-7h-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl Methyl Sulfamidate

    4. Mln-4924

    5. Mln4924

    2.3.2 Depositor-Supplied Synonyms

    1. Mln4924

    2. Mln-4924

    3. 905579-51-3

    4. Mln 4924

    5. Pevonedistat (mln-4924)

    6. ((1s,2s,4r)-4-(4-(((s)-2,3-dihydro-1h-inden-1-yl)amino)-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl Sulfamate

    7. Mln-4924003

    8. S3azd8d215

    9. 905579-51-3 (free Base)

    10. Pevonedistat (usan)

    11. Pevonedistat [usan]

    12. [(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

    13. Sulfamic 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

    14. ((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

    15. Sulfamic 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

    16. Pevonedistat [usan:inn]

    17. Pevonedistatum

    18. Unii-s3azd8d215

    19. 3gzn

    20. ((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

    21. B39

    22. Pevonedistat; Mln4924

    23. Pevonedistat [inn]

    24. ((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

    25. Mls006010830

    26. Pevonedistat [who-dd]

    27. Schembl192875

    28. Tak924

    29. Chembl1231160

    30. Chebi:95028

    31. Gtpl12117

    32. Tak-924

    33. Chebi:145535

    34. Dtxsid701022549

    35. Ex-a1472

    36. Bdbm50285607

    37. Nsc793435

    38. Zinc58660702

    39. Akos025401927

    40. Cs-0348

    41. Db11759

    42. Nsc-793435

    43. Ncgc00345794-02

    44. Ncgc00345794-07

    45. Ncgc00345794-10

    46. [(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

    47. [(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

    48. 4-(4-((1s)-2,3-dihydro-1h-inden-1-ylamino)-7h-pyrrolo(2,3-d)pyrimidin-7-yl)-2-hydroxycyclopentyl Methyl Sulfamidate

    49. Ac-27394

    50. Hy-70062

    51. Smr004701757

    52. D10413

    53. Brd-k67844266-001-01-3

    54. Q27166792

    55. ((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 Sulfamate

    56. ((1s,2s,4r)-4-(4-((s)-2,3-dihydro-1h-inden-1-ylamino)-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl Sulfamate

    57. ((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

    58. [(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

    2.4 Create Date
    2007-08-27
    3 Chemical and Physical Properties
    Molecular Weight 443.5 g/mol
    Molecular Formula C21H25N5O4S
    XLogP31.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass443.16272547 g/mol
    Monoisotopic Mass443.16272547 g/mol
    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
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of acute myeloid leukaemia, Treatment of myelodysplastic syndromes

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)