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    LOXO 195

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Loxo-195, 2097002-61-2, Loxo195, (6r,15r)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one, 0j45910s3x, Unii-0j45910s3x
    Molecular Formula
    C20H21FN6O
    Molecular Weight
    380.4  g/mol
    InChI Key
    OEBIHOVSAMBXIB-SJKOYZFVSA-N
    FDA UNII
    0J45910S3X
    Selitrectinib is an orally bioavailable, selective tropomyosin-related-kinase (tyrosine receptor kinase; TRK) inhibitor, with potential antineoplastic activity. Upon oral administration, LOXO-195 specifically targets and binds to TRK, including the fusion proteins containing sequences from neurotrophic tyrosine receptor kinase (NTRK) types 1 (NTRK1), 2 (NTRK2), and 3 (NTRK3). This prevents neurotrophin-TRK interaction and TRK activation, which results in both the induction of cellular apoptosis and the inhibition of cell growth in tumors that overexpress TRK and/or express NTRK fusion proteins. LOXO-195 targets specific point mutations that occur after treatment with and result in acquired resistance to another TRK inhibitor; therefore, LOXO-195 is able to overcome acquired resistance to other TRK inhibitors. TRK, a family of receptor tyrosine kinases (RTKs) activated by neurotrophins, is encoded by NTRK family genes. The expression of either mutated forms of or fusion proteins involving NTRK family members results in uncontrolled TRK signaling and plays an important role in tumor cell growth and survival.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
    2.1.2 InChI
    InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
    2.1.3 InChI Key
    OEBIHOVSAMBXIB-SJKOYZFVSA-N
    2.1.4 Canonical SMILES
    CC1CCC2=C(C=C(C=N2)F)C3CCCN3C4=NC5=C(C=NN5C=C4)C(=O)N1
    2.1.5 Isomeric SMILES
    C[C@@H]1CCC2=C(C=C(C=N2)F)[C@H]3CCCN3C4=NC5=C(C=NN5C=C4)C(=O)N1
    2.2 Other Identifiers
    2.2.1 UNII
    0J45910S3X
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 9-fluoro-15-methyl-2,11,16,20,21,24-hexaazapentacyclo(16.5.2.02,6.07,12.021,25)pentacosa-1(24),7,9,11,18(25),19,22-heptaen-17-one

    2. Loxo-195

    2.3.2 Depositor-Supplied Synonyms

    1. Loxo-195

    2. 2097002-61-2

    3. Loxo195

    4. (6r,15r)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

    5. 0j45910s3x

    6. Unii-0j45910s3x

    7. Selitrectinib [inn]

    8. Loxo 195(selitrectinib)

    9. Selitrectinib [who-dd]

    10. Chembl4297627

    11. Schembl18823882

    12. Gtpl10314

    13. Selitrectinib Pound Loxo-195)

    14. Ex-a1873

    15. Xid00261

    16. Bdbm50507492

    17. Nsc809970

    18. S8636

    19. Akos037648883

    20. Db14896

    21. Nsc-809970

    22. Bay 2731954

    23. Bay-2731954

    24. (13e,14e,22r,6r)-35-fluoro-6-methyl-7-aza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(3,2)-pyridina-2(1,2)-pyrrolidinacyclooctaphan-8-one

    25. Ac-32662

    26. Bs-15941

    27. Example 28 [wo2017075107a1]

    28. Hy-101977

    29. Cs-0022378

    30. A934608

    31. (13e,14e,22r,6r)-35-fluoro-6-methyl-7-aza-1(5,3)pyrazolo[1,5-a]pyrimidina-3(3,2)pyridina-2(1,2)pyrrolidinacyclooctaphan-8-one

    32. (22r,6r)-35-fluoro-6-methyl-1(5,3)-pyrazolo(1,5-a)pyrimidina-3(3,2)-pyridina-2(1,2)-pyrrolidinacyclooctaphan-8-one

    33. 12h-15,17-ethenopyrazolo[3,4-d]pyrido[2,3-k]pyrrolo[2,1-m][1,3,7]triazacyclotridecin-12-one, 5-fluoro-1,2,3,3a,8,9,10,11-octahydro-10-methyl-, (3ar,10r)-

    34. 12h-5,7-ethenopyrazolo(3,4-d)pyrido(2,3-k)pyrrolo(2,1-m)(1,3,7)triazacyclotridecin-12-one, 5-fluoro-1,2,3,3a,8,9,10,11-octahydro-10-methyl-, (3ar,10r)-

    35. Cas Registry Number 2097002-61-2 ~1~1 C20 H21 F N6 O 10h-5,7-ethenopyrazolo(3,4-d)pyrido(2,3-k)pyrrolo(2,1-m)(1,3,7)triazacyclotridecin-10-one, 17-fluoro-1,2,3,11,12,13,14,18b-octahydro-12-methyl-, (12r,18br)-

    2.4 Create Date
    2017-08-04
    3 Chemical and Physical Properties
    Molecular Weight 380.4 g/mol
    Molecular Formula C20H21FN6O
    XLogP32
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count0
    Exact Mass380.17608748 g/mol
    Monoisotopic Mass380.17608748 g/mol
    Topological Polar Surface Area75.4 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity593
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)