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    Fk-330

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: Fk-330, Fr-260330, K47c68d94b, 442198-67-6, Unii-k47c68d94b, Schembl4918744
    Molecular Formula
    C29H28ClF3N6O4
    Molecular Weight
    617.0  g/mol
    InChI Key
    MVJHAYBYNRTWJF-CJHOVAGGSA-N
    FDA UNII
    K47C68D94B
    iNOS Dimerization Inhibitor FK-330 is an orally bioavailable small molecule inhibitor of inducible nitric oxide synthase (iNOS) with potential antineoplastic activity. Upon administration, iNOS Dimerization Inhibitor FK-330 inhibits iNOS dimerization, which results in decreased nitric oxide (NO) production. iNOS expression is upregulated in certain cancers and may invoke a chronic inflammatory state in tumor cells that promotes metastatic growth.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide
    2.1.2 InChI
    InChI=1S/C29H28ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)38-23(15-21-3-1-2-12-34-21)28(42)35-17-27(41)39-13-10-22(11-14-39)43-26-16-24(29(31,32)33)36-18-37-26/h1-9,12,16,18,22-23H,10-11,13-15,17H2,(H,35,42)(H,38,40)/b9-6+/t23-/m0/s1
    2.1.3 InChI Key
    MVJHAYBYNRTWJF-CJHOVAGGSA-N
    2.1.4 Canonical SMILES
    C1CN(CCC1OC2=NC=NC(=C2)C(F)(F)F)C(=O)CNC(=O)C(CC3=CC=CC=N3)NC(=O)C=CC4=CC=C(C=C4)Cl
    2.1.5 Isomeric SMILES
    C1CN(CCC1OC2=NC=NC(=C2)C(F)(F)F)C(=O)CNC(=O)[C@H](CC3=CC=CC=N3)NC(=O)/C=C/C4=CC=C(C=C4)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    K47C68D94B
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Fk-330

    2. Fr-260330

    3. K47c68d94b

    4. 442198-67-6

    5. Unii-k47c68d94b

    6. Schembl4918744

    7. Asp 9853 [who-dd]

    8. Q27281936

    9. 442198-67-6 (fk-330)

    10. (2s)-2-[[(e)-3-(4-chlorophenyl)prop-2-enoyl]amino]-n-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide

    11. 2-pyridinepropanamide, .alpha.-(((2e)-3-(4-chlorophenyl)-1-oxo-2-propen-1-yl)amino)-n-(2-oxo-2-(4-((6-(trifluoromethyl)-4-pyrimidinyl)oxy)-1-piperidinyl)ethyl)-, (.alpha.s)-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 617.0 g/mol
    Molecular Formula C29H28ClF3N6O4
    XLogP33.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count10
    Exact Mass616.1812656 g/mol
    Monoisotopic Mass616.1812656 g/mol
    Topological Polar Surface Area126 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity957
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1