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    Mocetinostat

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: 726169-73-9, Mgcd0103, Mgcd-0103, Mgcd 0103, N-(2-aminophenyl)-4-([[4-(pyridin-3-yl)pyrimidin-2-yl]amino]methyl)benzamide, N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
    Molecular Formula
    C23H20N6O
    Molecular Weight
    396.4  g/mol
    InChI Key
    HRNLUBSXIHFDHP-UHFFFAOYSA-N
    FDA UNII
    A6GWB8T96J
    Mocetinostat is a rationally designed, orally available, Class 1-selective, small molecule, 2-aminobenzamide HDAC inhibitor with potential antineoplastic activity. Mocetinostat binds to and inhibits Class 1 isoforms of HDAC, specifically HDAC 1, 2 and 3, which may result in epigenetic changes in tumor cells and so tumor cell death; although the exact mechanism has yet to be defined, tumor cell death may occur through the induction of apoptosis, differentiation, cell cycle arrest, inhibition of DNA repair, upregulation of tumor suppressors, down regulation of growth factors, oxidative stress, and autophagy, among others. Overexpression of Class I HDACs 1, 2 and 3 has been found in many tumors and has been correlated with a poor prognosis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
    2.1.2 InChI
    InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
    2.1.3 InChI Key
    HRNLUBSXIHFDHP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4
    2.2 Other Identifiers
    2.2.1 UNII
    A6GWB8T96J
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Mg 0103

    2. Mg 4230

    3. Mg 4915

    4. Mg 5026

    5. Mg-0103

    6. Mg-4230

    7. Mg-4915

    8. Mg-5026

    9. Mg0103

    10. Mg4230

    11. Mg4915

    12. Mg5206

    13. Mgcd 0103

    14. Mgcd-0103

    15. Mgcd0103

    16. N-(2-aminophenyl)-4-((4-pyridin-3-ylpyrimidin-2-ylamino)methyl)benzamide

    2.3.2 Depositor-Supplied Synonyms

    1. 726169-73-9

    2. Mgcd0103

    3. Mgcd-0103

    4. Mgcd 0103

    5. N-(2-aminophenyl)-4-([[4-(pyridin-3-yl)pyrimidin-2-yl]amino]methyl)benzamide

    6. N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide

    7. Mocetinostat (mgcd0103)

    8. 9003-99-0

    9. Mg0103

    10. Mocetinostat (mgcd-0103)

    11. Mg 0103

    12. Mocetinostat (mgcd0103, Mg0103)

    13. A6gwb8t96j

    14. Chembl272980

    15. Mg-0103

    16. N-(2-aminophenyl)-4-((4-pyridin-3-ylpyrimidin-2-ylamino)methyl)benzamide

    17. 726169-73-9 (free Base)

    18. Mocetinostat (usan/inn)

    19. N-(2-aminophenyl)-4-(((4-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)benzamide

    20. N-(2-aminophenyl)-4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzamide

    21. N-(2-aminophenyl)-4-[[[4-(3-pyridyl)pyrimidin-2-yl]amino]methyl]benzamide

    22. N-(2-aminophenyl)-4-[(4-pyridin-3-ylpyrimidin-2-ylamino)methyl]benzamide

    23. Benzamide, N-(2-aminophenyl)-4-(((4-(3-pyridinyl)-2-pyrimidinyl)amino)methyl)-

    24. Mocetinostat [usan]

    25. Mocetinostat [usan:inn]

    26. Unii-a6gwb8t96j

    27. Mgcd0103 (mocetinostat)

    28. Horseradish Peroxidase

    29. Myeloperoxidase (usan)

    30. Mgcd010,3mocetinostat

    31. Mocetinostat [inn]

    32. Mgcd0103 - Mocetinostat

    33. Mls006010181

    34. Mocetinostat [who-dd]

    35. Schembl157027

    36. Gtpl7008

    37. Bdbm24624

    38. Chebi:94525

    39. Dtxsid80222945

    40. Ex-a049

    41. Bcpp000163

    42. Hms3426i07

    43. Hms3654k06

    44. Bcp01814

    45. Bbl102287

    46. Mfcd10565970

    47. Nsc760143

    48. S1122

    49. Stl556086

    50. Zinc13986811

    51. Akos016340325

    52. Bcp9000925

    53. Bd-0114

    54. Ccg-208763

    55. Cs-0502

    56. Db11830

    57. Nsc-760143

    58. Sb16666

    59. Ncgc00263182-01

    60. Ncgc00263182-02

    61. Ncgc00263182-11

    62. Ac-30281

    63. Hy-12164

    64. Smr004701289

    65. Ft-0627651

    66. Ft-0741876

    67. Sw218130-2

    68. Ec-000.2284

    69. D09641

    70. D09643

    71. 169m739

    72. Au-004/43508107

    73. Q424869

    74. J-522866

    75. Brd-k16485616-001-01-4

    76. Brd-k16485616-001-04-8

    77. N-(2-aminophenyl)-4-((4-(pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide

    78. N-(2-aminophenyl)-4-({[4-(3-pyridinyl)-2-pyrimidinyl]amino}methyl)benzamide

    79. N-(2-aminophenyl)-4-([[4-(pyridin-3-yl)pyrimidin-2-yl]amino]methyl)benzamide;mgcd0103;mocetinostat;mgcd0103(mocetinostat)

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 396.4 g/mol
    Molecular Formula C23H20N6O
    XLogP32.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass396.16985928 g/mol
    Monoisotopic Mass396.16985928 g/mol
    Topological Polar Surface Area106 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity538
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Pharmacology

    All HDAC inhibitors induce histone H3 hyperacetylation, correlating with inhibition of proliferation, induction of cell differentiation and apoptosis.

    4.2 MeSH Pharmacological Classification

    Histone Deacetylase Inhibitors

    Compounds that inhibit HISTONE DEACETYLASES. This class of drugs may influence gene expression by increasing the level of acetylated HISTONES in specific CHROMATIN domains. (See all compounds classified as Histone Deacetylase Inhibitors.)

    4.3 Mechanism of Action

    Mocetinostat is a novel isotypic-selective inhibitor of the enzyme histone deacetylase (HDAC). HDAC inhibitors act by turning on tumour suppressor genes that have been inappropriately turned off. Tumour suppressor genes are a natural defense against cancer. It is therefore hypothesized that specifically inhibiting those HDACs involved in cancer with Mocetinostat may restore normal cell function and reduce or inhibit tumour growth.

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