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    Denifanstat

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Tvb-2640, 1399177-37-7, Denifanstat [inn], Denifanstat [usan], Fasn-in-2, 4gf95b2lza
    Molecular Formula
    C27H29N5O
    Molecular Weight
    439.6  g/mol
    InChI Key
    BBGOSBDSLYHMRA-UHFFFAOYSA-N
    FDA UNII
    4GF95B2LZA
    Denifanstat is an orally bioavailable fatty acid synthase (FASN) inhibitor, with potential antineoplastic activity. Upon administration, denifanstat binds to and blocks FASN, which prevents the synthesis of palmitate needed for tumor cell growth and survival. This leads to a reduction in cell signaling, an induction of tumor cell apoptosis and the inhibition of cell proliferation in susceptible tumor cells. FASN, an enzyme responsible for the de novo synthesis of palmitic acid, is overexpressed in tumor cells and plays a key role in tumor metabolism, lipid signaling, tumor cell survival and drug resistance; tumor cells are dependent on increased fatty acid production for their enhanced metabolic needs and rapid growth.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile
    2.1.2 InChI
    InChI=1S/C27H29N5O/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31)
    2.1.3 InChI Key
    BBGOSBDSLYHMRA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C=C1C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)C4=NNC(=N4)C)C5CCC5
    2.2 Other Identifiers
    2.2.1 UNII
    4GF95B2LZA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-(1-(4-cyclobutyl-2-methyl-5-(5-methyl-1h-1,2,4-triazol-3-yl)benzoyl)piperidin-4-yl)benzonitrile

    2. Tvb-2640

    2.3.2 Depositor-Supplied Synonyms

    1. Tvb-2640

    2. 1399177-37-7

    3. Denifanstat [inn]

    4. Denifanstat [usan]

    5. Fasn-in-2

    6. 4gf95b2lza

    7. Tvb 2640 [who-dd]

    8. 4-(1-(4-cyclobutyl-2-methyl-5-(3-methyl-1h-1,2,4-triazol-5-yl)benzoyl)piperidin-4-yl)benzonitrile

    9. 4-(1-(4-cyclobutyl-2-methyl-5-(5-methyl-4h-1,2,4-triazol-3- Yl)benzoyl)piperidin-4-yl)benzonitrile

    10. 4-(1-(4-cyclobutyl-2-methyl-5-(5-methyl-4h-1,2,4-triazol-3-yl)benzoyl)piperidin-4-yl)benzonitrile

    11. Us8871790, 480

    12. 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1h-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile

    13. 4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1h-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

    14. Benzonitrile, 4-(1-(4-cyclobutyl-2-methyl-5-(3-methyl-1h-1,2,4-triazol-5-yl)benzoyl)-4-piperidinyl)-

    15. Benzonitrile, 4-[1-[4-cyclobutyl-2-methyl-5-(3-methyl-1h-1,2,4-triazol-5-yl)benzoyl]-4-piperidinyl]-

    16. Unii-4gf95b2lza

    17. Asc-40

    18. Chembl3661754

    19. Schembl12488853

    20. Bdbm137084

    21. Bcp30428

    22. Ex-a3643

    23. S9714

    24. Who 11784

    25. Zinc150188638

    26. Ac-35714

    27. Hy-112829

    28. Cs-0066310

    29. Tvb2640; Tvb 2640;fasn-in-2

    30. A937502

    31. Us8871790, 152

    2.4 Create Date
    2012-10-30
    3 Chemical and Physical Properties
    Molecular Weight 439.6 g/mol
    Molecular Formula C27H29N5O
    XLogP35.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass439.23721057 g/mol
    Monoisotopic Mass439.23721057 g/mol
    Topological Polar Surface Area85.7 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity728
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1