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    Taletrectinib

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    2D Structure
    Also known as: Ds-6051b, 1505515-69-4, Taletrectinib adipate, Ds-6051b adipate, 6kll51gnbg, Taletrectinib adipate [usan]
    Molecular Formula
    C29H34FN5O5
    Molecular Weight
    551.6  g/mol
    InChI Key
    DORJQZDOULKINH-QNBGGDODSA-N
    FDA UNII
    6KLL51GNBG
    Taletrectinib Adipate is the adiptate form of taletrectinib, a n orally available inhibitor of the receptor tyrosine kinases C-ros oncogene 1 (ROS1) and the neurotrophic tyrosine receptor kinase (NTRK) types 1, 2 and 3, with potential antineoplastic activity. Upon oral administration, taletrectinib binds to and inhibits ROS1 and the NTRK family members. This inhibition leads to a disruption of ROS1- and NTRK-mediated signaling and eventually inhibits the growth of tumor cells that are overexpressing ROS1 and/or NTRKs. ROS1, overexpressed in certain cancer cells, plays a key role in cell growth and survival of cancer cells. NTRK mutations or rearrangements play a key role in cancer progression.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[4-[(2R)-2-aminopropoxy]phenyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;hexanedioic acid
    2.1.2 InChI
    InChI=1S/C23H24FN5O.C6H10O4/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18;7-5(8)3-1-2-4-6(9)10/h3-13,15-16H,14,25H2,1-2H3,(H,27,28);1-4H2,(H,7,8)(H,9,10)/t15-,16-;/m1./s1
    2.1.3 InChI Key
    DORJQZDOULKINH-QNBGGDODSA-N
    2.1.4 Canonical SMILES
    CC(COC1=CC=C(C=C1)C2=CN=C3N2N=C(C=C3)NC(C)C4=CC(=CC=C4)F)N.C(CCC(=O)O)CC(=O)O
    2.1.5 Isomeric SMILES
    C[C@H](COC1=CC=C(C=C1)C2=CN=C3N2N=C(C=C3)N[C@H](C)C4=CC(=CC=C4)F)N.C(CCC(=O)O)CC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    6KLL51GNBG
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-(4-((2r)-2-aminopropoxy)phenyl)-n-((1r)-1-(3-fluorophenyl)ethyl)imidazo(1,2-b)pyridazin-6-amine;hexanedioic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. Ds-6051b

    2. 1505515-69-4

    3. Taletrectinib Adipate

    4. Ds-6051b Adipate

    5. 6kll51gnbg

    6. Taletrectinib Adipate [usan]

    7. 1505515-69-4 (adipate)

    8. 3-(4-((r)-2-aminopropoxy)phenyl)-n-((r)-1-(3-fluorophenyl)ethyl)imidazo[1,2-b]pyridazin-6-amine Adipate

    9. 3-[4-[((2r)-2-aminopropyl)oxy]phenyl]-n-[(1r)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine Monoadipate

    10. 3-[4-[(2r)-2-aminopropoxy]phenyl]-n-[(1r)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;hexanedioic Acid

    11. Unii-6kll51gnbg

    12. Ab-106 Adipate

    13. Chembl4650361

    14. Schembl16468541

    15. Glxc-25968

    16. Ex-a4255

    17. S8901

    18. Ac-36532

    19. Hy-131003

    20. Cs-0120270

    21. F78020

    22. 3-(4-((r)-2-aminopropoxy)phenyl)-n-((r)-1-(3-fluorophenyl)ethyl)imidazo[1,2-b]pyridazin-6-amine (1:1)

    23. 8-trifluoromethyl-3-cyclopropylmethyl-7-[(4-(2,4-difluorophenyl)-1-piperazinyl)methyl]-1,2,4-triazolo[4,3-a]pyridine

    24. Hexanedioic Acid, Compd. With 3-[4-[(2r)-2-aminopropoxy]phenyl]-n-[(1r)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine (1:1)

    2.4 Create Date
    2014-01-13
    3 Chemical and Physical Properties
    Molecular Weight 551.6 g/mol
    Molecular Formula C29H34FN5O5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count12
    Exact Mass551.25439736 g/mol
    Monoisotopic Mass551.25439736 g/mol
    Topological Polar Surface Area152 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity645
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2