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    Safusidenib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Safusidenib [inn], Rck8kk7sb9, (2e)-3-(1-{[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1h-indol-4-yl)prop-2-enoic acid, (e)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1h-indol-4-yl)acrylic acid, 1898206-17-1, 2-propenoic acid, 3-(1-((5-(1-fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl)carbonyl)-3-methyl-1h-indol-4-yl)-, (2e)-
    Molecular Formula
    C25H18Cl3FN2O4
    Molecular Weight
    535.8  g/mol
    InChI Key
    BOOMBLZEOHXPPX-BQYQJAHWSA-N
    FDA UNII
    RCK8KK7SB9
    Safusidenib is an orally available inhibitor of isocitrate dehydrogenase type 1 (IDH1; IDH-1; IDH1 [NADP+] soluble) mutant forms, including substitution mutations at the arginine in position 132, IDH1(R132) (IDH1-R132), with potential antineoplastic activity. Upon oral administration, safusidenib specifically binds to and inhibits certain mutant forms of IDH1, thereby inhibiting the formation of the oncometabolite 2-hydroxyglutarate (2HG) from alpha-ketoglutarate (a-KG). This prevents 2HG-mediated signaling and leads to both an induction of cellular differentiation and an inhibition of cellular proliferation in tumor cells expressing IDH1 mutations. IDH1(R132) mutations are highly expressed in certain malignancies, including gliomas; they initiate and drive cancer growth by both blocking cell differentiation and catalyzing the formation of 2HG. Safusidenib minimally targets and affects wild-type IDH1, which is expressed in normal, healthy cells.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
    2.1.2 InChI
    InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+
    2.1.3 InChI Key
    BOOMBLZEOHXPPX-BQYQJAHWSA-N
    2.1.4 Canonical SMILES
    CC1=CN(C2=CC=CC(=C12)C=CC(=O)O)C(=O)C3=C(ON=C3C4=C(C=C(C=C4Cl)Cl)Cl)C(C)(C)F
    2.1.5 Isomeric SMILES
    CC1=CN(C2=CC=CC(=C12)/C=C/C(=O)O)C(=O)C3=C(ON=C3C4=C(C=C(C=C4Cl)Cl)Cl)C(C)(C)F
    2.2 Other Identifiers
    2.2.1 UNII
    RCK8KK7SB9
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Safusidenib [inn]

    2. Rck8kk7sb9

    3. (2e)-3-(1-{[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1h-indol-4-yl)prop-2-enoic Acid

    4. (e)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1h-indol-4-yl)acrylic Acid

    5. 1898206-17-1

    6. 2-propenoic Acid, 3-(1-((5-(1-fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl)carbonyl)-3-methyl-1h-indol-4-yl)-, (2e)-

    7. 2-propenoic Acid, 3-[1-[[5-(1-fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl]carbonyl]-3-methyl-1h-indol-4-yl]-, (2e)-

    8. Ab-291 Free Acid

    9. Ds-1001 Free Acid

    10. Unii-rck8kk7sb9

    11. Chembl4651002

    12. Schembl19216573

    13. Gtpl11884

    14. Bdbm278559

    15. Bdbm278589

    16. Ds-1001a

    17. Us10040791, Example 21

    18. Us10040791, Example 51

    19. Hy-145594

    20. Cs-0376579

    21. (2e)-3-(1-{[5-(1,1- Difluoroethyl)-3-(2,4,6- Trichlorophenyl)-1,2-oxazol-4- Yl]carbonyl}-3-methyl-1h- Indol-4-yl)prop-2-enoic Acid

    22. (2e)-3-[1-[[5-(1-fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl]carbonyl]-3-methyl-1h-indol-4-yl]-2-propenoic Acid

    23. (e)-3-(1-(5-(1-fluoro-1-methyl-ethyl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-indol-4-yl)prop-2-enoic Acid

    24. (e)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic Acid

    25. 7su

    2.4 Create Date
    2017-10-07
    3 Chemical and Physical Properties
    Molecular Weight 535.8 g/mol
    Molecular Formula C25H18Cl3FN2O4
    XLogP36.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area85.3
    Heavy Atom Count35
    Formal Charge0
    Complexity834
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1