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    Defactinib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 1073154-85-4, Pf-04554878, Vs-6063, 1345713-71-4, Defactinib (vs-6063, pf-04554878), N-methyl-4-((4-(((3-(n-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide
    Molecular Formula
    C20H21F3N8O3S
    Molecular Weight
    510.5  g/mol
    InChI Key
    FWLMVFUGMHIOAA-UHFFFAOYSA-N
    FDA UNII
    53O87HA2QU
    Defactinib is an orally bioavailable, small-molecule focal adhesion kinase (FAK) inhibitor with potential antiangiogenic and antineoplastic activities. Defactinib inhibits FAK, which may prevent the integrin-mediated activation of several downstream signal transduction pathways, including those involving RAS/MEK/ERK and PI3K/Akt, thus inhibiting tumor cell migration, proliferation, survival, and tumor angiogenesis. The tyrosine kinase FAK, a signal transducer for integrins, is normally activated by binding to integrins in the extracellular matrix (ECM) but may be upregulated and constitutively activated in various tumor cell types.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
    2.1.2 InChI
    InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
    2.1.3 InChI Key
    FWLMVFUGMHIOAA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    53O87HA2QU
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. N-methyl-4-((4-(((3-methyl(methylsulfonyl)aminopyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide

    2. Pf-04554878

    3. Vs-6063

    2.3.2 Depositor-Supplied Synonyms

    1. 1073154-85-4

    2. Pf-04554878

    3. Vs-6063

    4. 1345713-71-4

    5. Defactinib (vs-6063, Pf-04554878)

    6. N-methyl-4-((4-(((3-(n-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide

    7. N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

    8. 53o87ha2qu

    9. Vs 6063

    10. Benzamide, N-methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)-2-pyrazinyl)methyl)amino)-5-(trifluoromethyl)-2-pyrimidinyl)amino)-

    11. Vs6063

    12. N-methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide

    13. N-methyl-4-((4-(((3-methyl(methylsulfonyl)aminopyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide

    14. Defactinib [usan:inn]

    15. Unii-53o87ha2qu

    16. Defactinib [usan]

    17. Defactinib [inn]

    18. Defactinib (usan/inn)

    19. Pf 04554878

    20. Defactinib [who-dd]

    21. Gtpl7910

    22. Schembl1627234

    23. Chembl3137331

    24. Bdbm418817

    25. Dtxsid901025937

    26. Hms3740o13

    27. Amy42170

    28. Bcp11299

    29. Ex-a1037

    30. Ex-a1049

    31. Mfcd25977806

    32. Nsc778364

    33. Nsc781450

    34. Nsc782549

    35. Nsc800089

    36. S7654

    37. Us10450297, Example 317

    38. Us10450297, Example 318

    39. Akos026750300

    40. Zinc103297739

    41. Ccg-269780

    42. Cs-3410

    43. Db12282

    44. Nsc-778364

    45. Nsc-781450

    46. Nsc-782549

    47. Nsc-800089

    48. Sb17060

    49. Ncgc00386425-06

    50. Ncgc00386425-11

    51. Ac-35820

    52. As-17045

    53. Da-34914

    54. Da-45890

    55. Hy-12289

    56. Ft-0706351

    57. Ft-0721609

    58. J3.502.756d

    59. D10618

    60. A887883

    61. J-690021

    62. Q27077009

    63. 7kd

    64. N-methyl-4-({4-[({3- [methyl(methylsulfonyl)amino]pyrazin-2- Yl}methyl)amino]-5- (trifluoromethyl)pyrimidin-2- Yl}amino)benzamide (317)

    65. N-methyl-4-(4-((3-(n-methylmethylsulfonamido)pyrazin-2-yl)methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)benzamide

    2.4 Create Date
    2009-01-19
    3 Chemical and Physical Properties
    Molecular Weight 510.5 g/mol
    Molecular Formula C20H21F3N8O3S
    XLogP31.4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count8
    Exact Mass510.14094222 g/mol
    Monoisotopic Mass510.14094222 g/mol
    Topological Polar Surface Area151 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity804
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1