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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

Loxo-195

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 Formula	C₂₀H₂₁FN₆O
Molecular Weight	380.4 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	380.17608748 g/mol
Monoisotopic Mass	380.17608748 g/mol
Topological Polar Surface Area	75.4 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	593
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)

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