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    Pelabresib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Cpi-0610, 1380087-89-7, Cpi 0610, (s)-2-(6-(4-chlorophenyl)-1-methyl-4h-benzo[c]isoxazolo[4,5-e]azepin-4-yl)acetamide, Chembl4303404, Cpi-232
    Molecular Formula
    C20H16ClN3O2
    Molecular Weight
    365.8  g/mol
    InChI Key
    GCWIQUVXWZWCLE-INIZCTEOSA-N
    FDA UNII
    U4017GUQ06
    Pelabresib Anhydrous is the anhydrous form of pelabresib, a small molecule inhibitor of the Bromodomain and Extra-Terminal (BET) family of proteins, with potential antineoplastic activity. Upon administration, pelabresib 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 two bromodomains at the N-terminus, the BET proteins (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)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
    2.1.2 InChI
    InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1
    2.1.3 InChI Key
    GCWIQUVXWZWCLE-INIZCTEOSA-N
    2.1.4 Canonical SMILES
    CC1=NOC2=C1C3=CC=CC=C3C(=NC2CC(=O)N)C4=CC=C(C=C4)Cl
    2.1.5 Isomeric SMILES
    CC1=NOC2=C1C3=CC=CC=C3C(=N[C@H]2CC(=O)N)C4=CC=C(C=C4)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    U4017GUQ06
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cpi-0610

    2.3.2 Depositor-Supplied Synonyms

    1. Cpi-0610

    2. 1380087-89-7

    3. Cpi 0610

    4. (s)-2-(6-(4-chlorophenyl)-1-methyl-4h-benzo[c]isoxazolo[4,5-e]azepin-4-yl)acetamide

    5. Chembl4303404

    6. Cpi-232

    7. U4017guq06

    8. Pelabresib

    9. Cpi-267232

    10. 2-[(4s)-6-(4-chlorophenyl)-1-methyl-4h-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

    11. Cpi0610

    12. 2-((4s)-6-(4-chlorophenyl)-1-methyl-4h-isoxazolo(5,4-d)(2)benzazepin-4-yl)acetamide

    13. 4h-isoxazolo(5,4-d)(2)benzazepine-4-acetamide, 6-(4-chlorophenyl)-1-methyl-, (4s)

    14. Pelabresib [inn]

    15. Pelabresib Anhydrous

    16. Unii-u4017guq06

    17. Gtpl9120

    18. Schembl15926539

    19. Dtxsid201022544

    20. Bcp10741

    21. Ex-a1612

    22. Bdbm50510872

    23. Nsc784856

    24. S7853

    25. Akos030526467

    26. Zinc200480149

    27. Cs-5592

    28. Nsc-784856

    29. Compound 10 [pmid: 26815195]

    30. Ncgc00483135-01

    31. As-73876

    32. Bc177446

    33. Hy-12863

    34. J3.554.939k

    35. Q27076907

    36. 2-((4s)-6-(4-chlorophenyl)-1-methyl-4h-benzo[c]isoxazolo[4,5-e]azepin-4-yl)acetamide

    37. 2-((4s)-6-(4-chlorophenyl)-1-methyl-4h-benzo[e]isoxazolo[5,4-c]azepin-4-yl)acetamide

    38. 2-[(7s)-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8-diazatricyclo[8.4.0.0(2),?]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]acetamide

    39. 62g

    2.4 Create Date
    2012-07-23
    3 Chemical and Physical Properties
    Molecular Weight 365.8 g/mol
    Molecular Formula C20H16ClN3O2
    XLogP33
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass365.0931045 g/mol
    Monoisotopic Mass365.0931045 g/mol
    Topological Polar Surface Area81.5 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity561
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1