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    Molibresib

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    2D Structure
    Also known as: 1260907-17-2, Molibresib, I-bet-762, Gsk 525762a, Gsk525762a, Gsk525762
    Molecular Formula
    C22H22ClN5O2
    Molecular Weight
    423.9  g/mol
    InChI Key
    AAAQFGUYHFJNHI-SFHVURJKSA-N
    FDA UNII
    5QIO6SRZ2R
    Molibresib is a small molecule inhibitor of the BET (Bromodomain and Extra-Terminal) family of bromodomain-containing proteins with potential antineoplastic activity. Upon administration, molibresib binds to the acetylated lysine recognition motifs on the bromodomain of BET proteins, thereby preventing the interaction between the BET proteins and acetylated histone peptides. This disrupts chromatin remodeling and gene expression. Prevention of the expression of certain growth-promoting genes may lead to an inhibition of tumor cell growth. Characterized by a tandem repeat of bromodomain at the N-terminus, BET proteins, comprising of BRD2, BRD3, BRD4 and BRDT, are transcriptional regulators that play an important role during development and cellular growth.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
    2.1.2 InChI
    InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
    2.1.3 InChI Key
    AAAQFGUYHFJNHI-SFHVURJKSA-N
    2.1.4 Canonical SMILES
    CCNC(=O)CC1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C
    2.1.5 Isomeric SMILES
    CCNC(=O)C[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C
    2.2 Other Identifiers
    2.2.1 UNII
    5QIO6SRZ2R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-((4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepin-4-yl)-n-ethylacetamide Monobenzenesulfonate Salt

    2. Gsk 525762a

    3. Gsk-525762a

    4. Gsk525762

    5. Gsk525762a

    6. I-bet Compound

    7. I-bet762

    8. Ibet Compound

    9. Molibresib

    10. Molibresib Besylate

    2.3.2 Depositor-Supplied Synonyms

    1. 1260907-17-2

    2. Molibresib

    3. I-bet-762

    4. Gsk 525762a

    5. Gsk525762a

    6. Gsk525762

    7. I-bet 762

    8. Gsk-525762

    9. I-bet762

    10. Gsk-525762a

    11. Bet Inhibitor Gsk525762

    12. (s)-2-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-n-ethylacetamide

    13. 5qio6srz2r

    14. Chembl1232461

    15. Molibresib (usan)

    16. Cs-0717

    17. Molibresib [usan]

    18. Gsk-525762a (i-bet 762)

    19. 4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamide, 6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-, (4s)-

    20. Eam

    21. Unii-5qio6srz2r

    22. 2yek

    23. Ibet

    24. (4s)-6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-4-acetamide

    25. (4s)-6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamide

    26. (s)-2-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-benzo-[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-n-ethylacetamide

    27. 4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-4-acetamide, 6-(4-chlorophenyl)-n-ethyl-8-methoxy-1-methyl-, (4s)-

    28. 3p5o

    29. Molibresib [inn]

    30. Molibresib [who-dd]

    31. Molibresib (i-bet-762)

    32. Gtpl7033

    33. Schembl1872390

    34. Chebi:95082

    35. Dtxsid60677590

    36. Ex-a462

    37. Bcp07337

    38. Bdbm50365463

    39. Mfcd22417091

    40. Nsc774829

    41. S7189

    42. Zinc58655571

    43. Akos025404837

    44. Ccg-208698

    45. Nsc-774829

    46. Ncgc00263621-02

    47. Ncgc00263621-04

    48. Ncgc00263621-06

    49. Ac-32712

    50. As-16364

    51. Bp-23442

    52. Hy-13032

    53. Gsk-525762a(i-bet-762)

    54. I-bet762, >=98% (hplc)

    55. B1498

    56. Sw220225-1

    57. D11326

    58. J-005327

    59. Q27078016

    60. 2-((4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-n-ethylacetamide

    61. 2-((4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4hbenzo(f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-4-yl)-n-ethylacetamide

    62. 2-[(4s)-6-(4-chlorophenyl)-1-methyl-8-(methyloxy)-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-n-ethylacetamide

    2.4 Create Date
    2010-11-18
    3 Chemical and Physical Properties
    Molecular Weight 423.9 g/mol
    Molecular Formula C22H22ClN5O2
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass423.1462027 g/mol
    Monoisotopic Mass423.1462027 g/mol
    Topological Polar Surface Area81.4 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity639
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    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 breast cancer