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    Lacutoclax

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    2D Structure
    Also known as: 2291166-56-6, Lacutoclax [inn], Orb2277623, Chembl5314523, Schembl22127368, Schembl30104747
    Molecular Formula
    C48H55ClN8O7S
    Molecular Weight
    923.5  g/mol
    InChI Key
    CCDRQWAEZGRMTP-WJOKGBTCSA-N
    FDA UNII
    PMG5245L91
    Lacutoclax is an orally bioavailable inhibitor of the anti-apoptotic protein B-cell lymphoma 2 (Bcl-2), with potential pro-apoptotic and antineoplastic activities. Upon oral administration, lacutoclax targets, binds to and inhibits the activity of Bcl-2. This restores apoptotic processes in tumor cells. Bcl-2 is overexpressed in many cancers and plays an important role in the negative regulation of apoptosis; its expression is associated with increased drug resistance and tumor cell survival.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
    2.1.2 InChI
    InChI=1S/C48H55ClN8O7S/c1-31-29-56(44-24-34-13-17-50-45(34)52-47(44)64-31)42-25-37(55-20-18-54(19-21-55)30-35-12-16-48(2,3)27-40(35)33-4-6-36(49)7-5-33)8-10-39(42)46(58)53-65(61,62)38-9-11-41(43(26-38)57(59)60)51-28-32-14-22-63-23-15-32/h4-11,13,17,24-26,31-32,51H,12,14-16,18-23,27-30H2,1-3H3,(H,50,52)(H,53,58)/t31-/m1/s1
    2.1.3 InChI Key
    CCDRQWAEZGRMTP-WJOKGBTCSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    PMG5245L91
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2291166-56-6

    2. Lacutoclax [inn]

    3. Orb2277623

    4. Chembl5314523

    5. Schembl22127368

    6. Schembl30104747

    7. Pmg5245l91

    8. Bdbm50636460

    9. Da-74871

    10. Hy-156620

    11. Cs-0886444

    12. T79852

    13. 4-{4-[(4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl]piperazin-1-yl}-2-[(3r)-3-methyl-2,3-dihydropyrrolo[3',2':5,6]pyrido[2,3-b][1,4]oxazin-1(6h)-yl]-n-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)benzamide

    14. Benzamide, 4-(4-((2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl)methyl)-1-piperazinyl)-2-((3r)-2,3-dihydro-3-methylpyrrolo(3',2':5,6)pyrido(2,3-b)(1,4)oxazin-1(6h)-yl)-n-((3-nitro-4-(((tetrahydro-2h-pyran-4-yl)methyl)amino)phenyl)sulfonyl)-

    2.4 Create Date
    2020-08-13
    3 Chemical and Physical Properties
    Molecular Weight 923.5 g/mol
    Molecular Formula C48H55ClN8O7S
    XLogP38.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count11
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area186
    Heavy Atom Count65
    Formal Charge0
    Complexity1790
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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