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    Lisaftoclax

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Bcl-2/bcl-xl inhibitor 1, Apg-2575, 2180923-05-9, Osl3fez1if, Apg2575, 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-n-[4-[[(2s)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
    Molecular Formula
    C45H48ClN7O8S
    Molecular Weight
    882.4  g/mol
    InChI Key
    FNBXDBIYRAPDPI-BHVANESWSA-N
    FDA UNII
    OSL3FEZ1IF
    Lisaftoclax is an orally bioavailable and selective inhibitor of the anti-apoptotic protein B-cell lymphoma 2 (Bcl-2), with potential pro-apoptotic and antineoplastic activities. Upon oral administration, lisaftoclax 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-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
    2.1.2 InChI
    InChI=1S/C45H48ClN7O8S/c46-33-4-2-30(3-5-33)39-25-45(12-1-13-45)14-10-32(39)28-51-16-18-52(19-17-51)34-6-8-38(42(23-34)61-35-22-31-11-15-47-43(31)49-26-35)44(54)50-62(57,58)37-7-9-40(41(24-37)53(55)56)48-27-36-29-59-20-21-60-36/h2-9,11,15,22-24,26,36,48H,1,10,12-14,16-21,25,27-29H2,(H,47,49)(H,50,54)/t36-/m0/s1
    2.1.3 InChI Key
    FNBXDBIYRAPDPI-BHVANESWSA-N
    2.1.4 Canonical SMILES
    C1CC2(C1)CCC(=C(C2)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC(=C(C=C5)C(=O)NS(=O)(=O)C6=CC(=C(C=C6)NCC7COCCO7)[N+](=O)[O-])OC8=CN=C9C(=C8)C=CN9
    2.1.5 Isomeric SMILES
    C1CC2(C1)CCC(=C(C2)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC(=C(C=C5)C(=O)NS(=O)(=O)C6=CC(=C(C=C6)NC[C@H]7COCCO7)[N+](=O)[O-])OC8=CN=C9C(=C8)C=CN9
    2.2 Other Identifiers
    2.2.1 UNII
    OSL3FEZ1IF
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Bcl-2/bcl-xl Inhibitor 1

    2. Apg-2575

    3. 2180923-05-9

    4. Osl3fez1if

    5. Apg2575

    6. 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-n-[4-[[(2s)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

    7. Benzamide, 4-(4-((6-(4-chlorophenyl)spiro(3.5)non-6-en-7-yl)methyl)-1-piperazinyl)-n-((4-(((2s)-1,4-dioxan-2-ylmethyl)amino)-3-nitrophenyl)sulfonyl)-2-(1h-pyrrolo(2,3-b)pyridin-5-yloxy)-

    8. Unii-osl3fez1if

    9. Lisaftoclax [inn]

    10. Lisaftoclax [who-dd]

    11. Schembl20580489

    12. Us10221174, Compound 6

    13. Bdbm361577

    14. Glxc-25842

    15. Ex-a6915

    16. Nsc837893

    17. Nsc-837893

    18. Hy-129179

    19. Cs-0103865

    20. (s)-n-((4-(((1,4-dioxan-2-yl)methyl)amino)-3- Nitrophenyl)sulfonyl)-2-((1h-pyrrolo[2,3-b]pyridin- 5-yl)oxy)-4-(4-((6-(4-chlorophenyl)spiro[3.5]non-6- En-7-yl)methyl)piperazin-1-yl)benzamide

    21. 4-(4-((6-(4-chlorophenyl)spiro(3.5)non-6-en-7-yl)methyl)-piperazin-1-yl)-n-((3-nitro-4-(((2s)-1,4-dioxan-2-ylmethyl)amino)phenyl)sulfonyl)-2-(1hpyrrolo(2,3-b)pyridin-5-yloxy)benzamide

    2.4 Create Date
    2019-03-16
    3 Chemical and Physical Properties
    Molecular Weight 882.4 g/mol
    Molecular Formula C45H48ClN7O8S
    XLogP37.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count12
    Exact Mass881.2973604 g/mol
    Monoisotopic Mass881.2973604 g/mol
    Topological Polar Surface Area192 Ų
    Heavy Atom Count62
    Formal Charge0
    Complexity1690
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1