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    Deruxtecan

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    2D Structure
    Also known as: 1599440-13-7, Mc-ggfg-dxd(1), 5seb972co4, N-((s)-10-benzyl-1-(((1s,9s)-9-ethyl-5-fluoro-9-hydroxy-4-methyl-10,13-dioxo-2,3,9,10,13,15-hexahydro-1h,12h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinolin-1-yl)amino)-1,6,9,12,15-pentaoxo-3-oxa-5,8,11,14-tetraazahexadecan-16-yl)-6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)hexanamide, 6-(2,5-dioxopyrrol-1-yl)-n-[2-[[2-[[(2s)-1-[[2-[[2-[[(10s,23s)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide, Deruxtecan [usan]
    Molecular Formula
    C52H56FN9O13
    Molecular Weight
    1034.1  g/mol
    InChI Key
    WXNSCLIZKHLNSG-MCZRLCSDSA-N
    FDA UNII
    5SEB972CO4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
    2.1.2 InChI
    InChI=1S/C52H56FN9O13/c1-3-52(73)33-19-38-48-31(24-62(38)50(71)32(33)25-75-51(52)72)47-35(14-13-30-28(2)34(53)20-36(60-48)46(30)47)58-43(67)26-74-27-57-41(65)22-56-49(70)37(18-29-10-6-4-7-11-29)59-42(66)23-55-40(64)21-54-39(63)12-8-5-9-17-61-44(68)15-16-45(61)69/h4,6-7,10-11,15-16,19-20,35,37,73H,3,5,8-9,12-14,17-18,21-27H2,1-2H3,(H,54,63)(H,55,64)(H,56,70)(H,57,65)(H,58,67)(H,59,66)/t35-,37-,52-/m0/s1
    2.1.3 InChI Key
    WXNSCLIZKHLNSG-MCZRLCSDSA-N
    2.1.4 Canonical SMILES
    CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)C(CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O
    2.1.5 Isomeric SMILES
    CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    5SEB972CO4
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1599440-13-7

    2. Mc-ggfg-dxd(1)

    3. 5seb972co4

    4. N-((s)-10-benzyl-1-(((1s,9s)-9-ethyl-5-fluoro-9-hydroxy-4-methyl-10,13-dioxo-2,3,9,10,13,15-hexahydro-1h,12h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinolin-1-yl)amino)-1,6,9,12,15-pentaoxo-3-oxa-5,8,11,14-tetraazahexadecan-16-yl)-6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)hexanamide

    5. 6-(2,5-dioxopyrrol-1-yl)-n-[2-[[2-[[(2s)-1-[[2-[[2-[[(10s,23s)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

    6. Deruxtecan [usan]

    7. Unii-5seb972co4

    8. Maaa-1162a

    9. Schembl17003548

    10. Ex-a4318

    11. Hy-13631e

    12. Deruxtecan Pyrrole-2,5-dione

    13. Akos040741623

    14. At21794

    15. Ms-31882

    16. Cs-0045125

    17. A937678

    18. N-((s)-5-(2-amino-2-oxoethyl)-7-benzyl-1-(((1s,9s)-9-ethyl-5-fluoro-9-hydroxy-4-methyl-10,13-dioxo-2,3,9,10,13,15-hexahydro-1h,12h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinolin-1-yl)amino)-1,6,9,12-tetraoxo-3-oxa-5,8,11-triazatridecan-13-yl)-6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)hexanamide

    19. N-(6-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)-1-oxohexyl)glycylglycyl-l-phenylalanyl-n-((2-(((1s,9s)-9-ethyl-5-fluoro-2,3,9,10,13,15-hexahydro-9-hydroxy-4-methyl-10,13-dioxo-1h,12h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinolin-1-yl)amino)-2-oxoethoxy

    20. N-(6-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)-1-oxohexyl)glycylglycyl-l-phenylalanyl-n-((2-(((1s,9s)-9-ethyl-5-fluoro-2,3,9,10,13,15-hexahydro-9-hydroxy-4-methyl-10,13-dioxo-1h,12h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinolin-1-yl)amino)-2-oxoethoxy)methyl)glycinamide

    2.4 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 1034.1 g/mol
    Molecular Formula C52H56FN9O13
    XLogP3-0.4
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count22
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area301
    Heavy Atom Count75
    Formal Charge0
    Complexity2360
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1