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    Carotegrast Methyl

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    2D Structure
    Also known as: 401905-67-7, Oyk17dyo9m, Carotegrast methyl (jan), Ajm300, Carotegrast methyl [jan], (2s)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid
    Molecular Formula
    C28H26Cl2N4O5
    Molecular Weight
    569.4  g/mol
    InChI Key
    MMHHPKCJJIFLBQ-QFIPXVFZSA-N
    FDA UNII
    OYK17DYO9M
    Carotegrast methyl is under investigation in clinical trial NCT03531892 (A Study to Evaluate the Safety and Efficacy of AJM300 in Participants With Active Ulcerative Colitis).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
    2.1.2 InChI
    InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/t22-/m0/s1
    2.1.3 InChI Key
    MMHHPKCJJIFLBQ-QFIPXVFZSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C=C(C=C2)N(C)C)C(=O)N(C1=O)C3=CC=C(C=C3)CC(C(=O)OC)NC(=O)C4=C(C=CC=C4Cl)Cl
    2.1.5 Isomeric SMILES
    CN1C2=C(C=C(C=C2)N(C)C)C(=O)N(C1=O)C3=CC=C(C=C3)C[C@@H](C(=O)OC)NC(=O)C4=C(C=CC=C4Cl)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    OYK17DYO9M
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ajm300

    2. L-phenylalanine, N-(2,6-dichlorobenzoyl)-4-(6-(dimethylamino)-1,4-dihydro-1-methyl-2,4-dioxo-3(2h)-quinazolinyl)-, Methyl Ester

    3. Methyl N-(2,6-dichlorobenzoyl)-4-(6-(dimethylamino)-1-methyl-2,4-dioxo-1,4-dihydro-3(2h)-quinazolinyl)-l-phenylalaninate

    2.3.2 Depositor-Supplied Synonyms

    1. 401905-67-7

    2. Oyk17dyo9m

    3. Carotegrast Methyl (jan)

    4. Ajm300

    5. Carotegrast Methyl [jan]

    6. (2s)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic Acid

    7. Methyl (2s)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate

    8. Unii-oyk17dyo9m

    9. Yl]phenyl]propanoate

    10. Schembl10329624

    11. Gtpl10510

    12. Dtxsid60193189

    13. Hy-124290

    14. Cs-0086113

    15. D09799

    16. (dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-

    17. Q27285918

    18. Methyl (2s)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-

    19. L-phenylalanine, N-(2,6-dichlorobenzoyl)-4-(6-(dimethylamino)-1,4-dihydro-1-methyl-2,4- Dioxo-3(2h)-quinazolinyl)-, Methyl Ester

    20. L-phenylalanine, N-(2,6-dichlorobenzoyl)-4-(6-(dimethylamino)-1,4-dihydro-1-methyl-2,4-dioxo-3(2h)-quinazolinyl)-, Methyl Ester

    21. N-(2,6-dichlorobenzoyl)-4-[6-(dimethylamino)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-3-yl]-l-phenylalanine Methyl Ester

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 569.4 g/mol
    Molecular Formula C28H26Cl2N4O5
    XLogP34.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass568.1280253 g/mol
    Monoisotopic Mass568.1280253 g/mol
    Topological Polar Surface Area99.3 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity918
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1