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    Sulanemadlin

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    2D Structure
    Also known as: Sulanemadlin [inn], 6bgf28r54m, Sulanemadlin [usan], Alrn-6924, Unii-6bgf28r54m, 1451199-98-6
    Molecular Formula
    C95H140N20O23
    Molecular Weight
    1930.2  g/mol
    InChI Key
    VDLGAZDAHPLOIR-RLPDZDIMSA-N
    FDA UNII
    6BGF28R54M
    Sulanemadlin is an orally available peptide inhibitor of both murine double minute 2 (MDM2) and murine double minute X (MDMX), with potential antineoplastic activity. Upon oral administration, sulanemadlin binds to both MDM2 and MDMX and interferes with their interaction with the transcriptional activation domain of the tumor suppressor protein p53. By preventing MDM2-p53 and MDMX-p53 interactions, p53 activity is restored, which leads to p53-mediated induction of tumor cell apoptosis. MDM2 and MDMX, negative regulators of p53 function, are often overexpressed in cancer cells.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid
    2.1.2 InChI
    InChI=1S/C95H140N20O23/c1-50(2)44-69(106-60(13)117)88(133)113-76(59(12)116)91(136)111-72(46-61-30-24-23-25-31-61)90(135)115-95(15)43-29-22-20-18-16-17-19-21-28-42-94(14,92(137)105-58(11)82(127)103-56(9)81(126)102-55(8)80(125)101-54(7)79(124)100-53(6)78(123)99-52(5)77(97)122)114-89(134)70(45-51(3)4)108-84(129)67(38-40-74(96)119)107-83(128)57(10)104-86(131)73(48-63-49-98-66-33-27-26-32-65(63)66)110-87(132)71(47-62-34-36-64(118)37-35-62)109-85(130)68(112-93(95)138)39-41-75(120)121/h17,19,23-27,30-37,49-59,67-73,76,98,116,118H,16,18,20-22,28-29,38-48H2,1-15H3,(H2,96,119)(H2,97,122)(H,99,123)(H,100,124)(H,101,125)(H,102,126)(H,103,127)(H,104,131)(H,105,137)(H,106,117)(H,107,128)(H,108,129)(H,109,130)(H,110,132)(H,111,136)(H,112,138)(H,113,133)(H,114,134)(H,115,135)(H,120,121)/b19-17+/t52-,53+,54+,55+,56+,57+,58+,59-,67+,68+,69+,70+,71+,72+,73+,76+,94+,95-/m1/s1
    2.1.3 InChI Key
    VDLGAZDAHPLOIR-RLPDZDIMSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    6BGF28R54M
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Sulanemadlin [inn]

    2. 6bgf28r54m

    3. Sulanemadlin [usan]

    4. Alrn-6924

    5. Unii-6bgf28r54m

    6. 1451199-98-6

    7. Alrn6924

    8. N-acetyl-l-leucyl-l-threonyl-l-phenylalanyl-cyclo(d-r8-l-glutamyl-ltyrosyl-ltryptophanyl-l-alanyl-l-glutaminyl-l-leucyl-l-s5)-l-alanyl-lalanyl-l-alanyl-l-alanyl-lalanyl-d-alanylamide

    9. Sulanemadlin [usan:inn]

    10. Alrn 6924

    11. Who 11411

    12. Sulanemadlin (usan/inn)

    13. Alrn 6924 [who-dd]

    14. Glxc-27604

    15. Hy-p4210

    16. Cs-0650265

    17. D12399

    18. C2.11,c2.4-[(4e)-undec-4-ene-1,11-diyl](n-acetyl-lleucyl-l-threonyl-l-phenylalanyl-l-alanyl-l-alpha-glutamyll-tyrosyl-l-tryptophyl-l-alanyl-l-glutaminyl-l-leucyl-d-alanyl-l-alanyl-l-alanyl-l-alanyl-l-alanyl-l-alanyl-d-alaninamide)

    19. D-alaninamide, 42,112-(7e)-7-undecene-1,11-diyl-n-acetyl-l-leucyl-lthreonyl-l-phenylalanyl-l-alanyl-l-alpha-glutamyl-l-tyrosyl-l-tryptophyl-l-alanyl-l-glutaminyl-l-leucyl-d-alanyl-l-alanyl-l-alanyl-l-alanyl-l-alanyl-l-alanyl-

    2.4 Create Date
    2022-07-07
    3 Chemical and Physical Properties
    Molecular Weight 1930.2 g/mol
    Molecular Formula C95H140N20O23
    XLogP33.6
    Hydrogen Bond Donor Count23
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count37
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area674
    Heavy Atom Count138
    Formal Charge0
    Complexity4220
    Isotope Atom Count0
    Defined Atom Stereocenter Count18
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1