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    Lufotrelvir

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    2D Structure
    Also known as: Pf-07304814, Lufotrelvir [usan], Xj51yob1sc, Pf07304814, 2468015-78-1, (3s)-3-({n-[(4-methoxy-1h-indol-2-yl)carbonyl]-l-leucyl}amino)-2-oxo-4-[(3s)-2-oxopyrrolidin-3-yl]butyl dihydrogen phosphate
    Molecular Formula
    C24H33N4O9P
    Molecular Weight
    552.5  g/mol
    InChI Key
    FQKALOFOWPDTED-WBAXXEDZSA-N
    FDA UNII
    XJ51YOB1SC
    Lufotrelvir is a phosphate prodrug of PF-00835231, a broad-spectrum inhibitor of coronavirus 3CL protease (3CLpro), with potential antiviral activity against coronaviruses including severe acute respiratory syndrome (SARS)-associated coronavirus (SARS-CoV) and SARS coronavirus-2 (SARS-CoV-2). Upon administration, lufotrelvir is converted to its active moiety, PF-00835231, which selectively targets and inhibits the activity of coronavirus 3CLpro. This inhibits the proteolytic cleavage of viral polyproteins and the formation of viral proteins including helicase, single-stranded-RNA-binding protein, RNA-dependent RNA polymerase, 20-O-ribose methyltransferase, endoribonuclease and exoribonuclease. This prevents viral transcription and replication.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate
    2.1.2 InChI
    InChI=1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1
    2.1.3 InChI Key
    FQKALOFOWPDTED-WBAXXEDZSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)C2=CC3=C(N2)C=CC=C3OC
    2.1.5 Isomeric SMILES
    CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)C2=CC3=C(N2)C=CC=C3OC
    2.2 Other Identifiers
    2.2.1 UNII
    XJ51YOB1SC
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. ((3s)-3-((2s)-2-((4-methoxy-1h-indol-2-yl)formamido)-4-methylpentanamido)-2-oxo-4-((3s)-2-oxopyrrolidin-3-yl)butoxy)phosphonic Acid

    2. (14c)-pf-07304814

    3. 14c Labeled Pf-07304814

    4. 14c-pf-07304814

    5. 4-methoxy-n-((2s)-4-methyl-1-oxo-1-(((2s)-3-oxo-1-((3s)-2-oxopyrrolidin-3-yl)-4-(phosphonooxy)butan-2-yl)amino)pentan-2-yl)-1h-indole-2-carboxamide

    6. C14-pf-07304814

    7. N-((1s)-1-((((1s)-3-hydroxy-2-oxo-1-(((3s)-2-oxopyrrolidin-3-yl)methyl)propyl)amino)carbonyl)-3-methylbutyl)-4-methoxy-1h-indole-2-carboxamide

    8. Pf-00835231

    9. Pf-07304814

    10. Pf-835231

    2.3.2 Depositor-Supplied Synonyms

    1. Pf-07304814

    2. Lufotrelvir [usan]

    3. Xj51yob1sc

    4. Pf07304814

    5. 2468015-78-1

    6. (3s)-3-({n-[(4-methoxy-1h-indol-2-yl)carbonyl]-l-leucyl}amino)-2-oxo-4-[(3s)-2-oxopyrrolidin-3-yl]butyl Dihydrogen Phosphate

    7. [(3~{s})-3-[[(2~{s})-2-[(4-methoxy-1~{h}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{r})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] Dihydrogen Phosphate

    8. 1h-indole-2-carboxamide, 4-methoxy-n-((1s)-3-methyl-1-((((1s)-2-oxo-1-(((3s)-2-oxo-3-pyrrolidinyl)methyl)-3-(phosphonooxy)propyl)amino)carbonyl)butyl)-

    9. 4-methoxy-n-((2s)-4-methyl-1-oxo-1-(((2s)-3-oxo-1-((3s)-2-oxopyrrolidin-3-yl)-4-(phosphonooxy)butan-2-yl)amino)pentan-2-yl)-1h-indole-2-carboxamide

    10. Unii-xj51yob1sc

    11. Lufotrelvir [inn]

    12. Chembl4802214

    13. Gtpl11249

    14. Chebi:173073

    15. Bdbm510049

    16. Dtxsid501337108

    17. Ex-a4702

    18. Who 12095

    19. Pf-07304814 [who-dd]

    20. Hy-138078

    21. Cs-0144500

    22. Pf 07304814

    23. (3s)-3-{[(2s)-2-{[(4-methoxy-1h-indol-2-yl)carbonyl]amino}-4-methylpentanoyl]amino}-2-oxo-4-[(3s)-2-oxopyrrolidin-3-yl]butyl Dihydrogen Phosphate

    24. [(3s)-3-[(2s)-2-[(4-methoxy-1h-indol-2-yl)formamido]-4-methylpentanamido]-2-oxo-4-[(3s)-2-oxopyrrolidin-3-yl]butoxy]phosphonic Acid

    2.4 Create Date
    2020-09-29
    3 Chemical and Physical Properties
    Molecular Weight 552.5 g/mol
    Molecular Formula C24H33N4O9P
    XLogP30.5
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count13
    Exact Mass552.19851564 g/mol
    Monoisotopic Mass552.19851564 g/mol
    Topological Polar Surface Area196 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity927
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Mechanism of Action

    The structure of PF-07304814 contains a phosphate group, allowing the compound to be soluble and then subsequently cleaved in tissue by alkaline phosphatase. This step allows for the release of PF-00835231, which is the compound that exerts anti-viral activity against the 3CL protease of SARS-CoV-2. The active compound, PF-00835231, was shown to have potent and broad-spectrum inhibitory activity against numerous coronavirus 3CL proteases.

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