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    Vodobatinib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1388803-90-4, Sco-088, K0706, K-0706, Vodobatinib [usan], N8q12ku2sw
    Molecular Formula
    C27H20ClN3O2
    Molecular Weight
    453.9  g/mol
    InChI Key
    ZQOBVMHBVWNVBG-UHFFFAOYSA-N
    FDA UNII
    N8Q12KU2SW
    Vodobatinib is an orally bioavailable, Bcr-Abl tyrosine kinase inhibitor (TKI), with potential antineoplastic activity. Upon administration, vodobatinib selectively targets and binds to the Bcr-Abl fusion oncoprotein, including various Bcr-Abl mutant forms, such as those with the 'gatekeeper' resistance mutation T315I. This inhibits proliferation of Bcr-Abl-expressing tumor cells. The Bcr-Abl fusion protein is an aberrantly activated tyrosine kinase produced by certain leukemia cells. T315I, an amino acid substitution where threonine (T) has been mutated to isoleucine (I) at position 315 in the tyrosine-protein kinase ABL1 portion of the Bcr-Abl fusion protein, plays a key role in resistance to certain chemotherapeutic agents and its expression is associated with poor prognosis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-chloro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide
    2.1.2 InChI
    InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)
    2.1.3 InChI Key
    ZQOBVMHBVWNVBG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=CC=C1)Cl)C(=O)NNC(=O)C2=CC(=C(C=C2)C)C#CC3=CC4=CC=CC=C4N=C3
    2.2 Other Identifiers
    2.2.1 UNII
    N8Q12KU2SW
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1388803-90-4

    2. Sco-088

    3. K0706

    4. K-0706

    5. Vodobatinib [usan]

    6. N8q12ku2sw

    7. Vodobatinib (usan)

    8. 2-chloro-6-methyl-n'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide

    9. 2-chloro-6-methyl-n'-(4-methyl-3-(quinolin-3-ylethynyl)benzoyl)benzohydrazide

    10. 4-methyl-3-quinolin-3-ylethynylbenzoic Acid N'-(2-chloro-6-methylbenzoyl) Hydrazide

    11. Vodobatinib [inn]

    12. Unii-n8q12ku2sw

    13. Sunk706

    14. Vodobatinib [who-dd]

    15. Sco088

    16. Sun-k706

    17. Chembl4130229

    18. Schembl15363815

    19. Gtpl11191

    20. Glxc-26172

    21. Ex-a6146

    22. Bdbm50590370

    23. Who 11506

    24. Akos040759561

    25. Ms-28258

    26. Hy-137460

    27. Cs-0138668

    28. D11786

    29. F88789

    30. 2-chloro-6-methyl-n'-(4-methyl-3-(2-(quinolin-3-yl)ethynyl)benzoyl)benzohydrazide

    31. 4-methyl-3-quinolin-3-yl-ethynyl Benzoic Acid N'-(2-chloro-6-methylbenzoyl)hydrazide

    32. Benzoic Acid, 2-chloro-6-methyl-, 2-(4-methyl-3-(2-(3-quinolinyl)ethynyl)benzoyl)hydrazide

    2.4 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 453.9 g/mol
    Molecular Formula C27H20ClN3O2
    XLogP36
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area71.1
    Heavy Atom Count33
    Formal Charge0
    Complexity774
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1