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Also known as: Cg806, 1616428-23-9, Luxeptinib [usan], Cg026806, Cg'806, Tq6pbx1ju0

Molecular Formula

C₂₅H₁₇F₄N₅O₂

Molecular Weight

495.4 g/mol

InChI Key

MWHHJYUHCZWSLS-UHFFFAOYSA-N

FDA UNII

TQ6PBX1JU0

Luxeptinib is an orally bioavailable reversible, pan-inhibitor of both FMS-like tyrosine kinase 3 (FLT3; CD135; STK1; FLK2) and Bruton's tyrosine kinase (BTK; Bruton agammaglobulinemia tyrosine kinase), with potential antineoplastic activity. Upon oral administration, luxeptinib targets, non-covalently binds to and inhibits the activity of both FLT3, including both wild-type (WT) FLT3 and FLT3-ITD (internal tandem duplications), tyrosine kinase domain (FLT3-TKD), and gatekeeper (FLT3-F691L) mutant forms, and BTK, including both the WT and its C481S mutant (BTK-C481S) form. This inhibits both uncontrolled FLT3-mediated and B-cell antigen receptor (BCR)-mediated signaling, respectively. This results in the inhibition of proliferation in tumor cells overexpressing FLT3 and BTK. In addition, CG-806 also inhibits, to a lesser degree, other oncogenic kinases, such as MET, RET, discoidin domain-containing receptor 2 (DDR2), Aurora kinase A, and interleukin-2-inducible T-cell kinase (ITK). FLT3, a class III receptor tyrosine kinase (RTK), is overexpressed or mutated in most B-lineage neoplasms and in acute myeloid leukemias (AMLs), and plays a key role in tumor cell proliferation. BTK, a member of the Src-related BTK/Tec family of cytoplasmic tyrosine kinases essential to BCR signaling, is overexpressed or mutated in B-cell malignancies; it plays an important role in the development, activation, signaling, proliferation and survival of B-lymphocytes.

1 2D Structure

Luxeptinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,4,6-trifluorophenyl)urea

2.1.2 InChI

InChI=1S/C25H17F4N5O2/c1-11-9-30-23(32-11)16-5-4-14(17-10-31-24(35)21(16)17)15-3-2-13(8-18(15)27)33-25(36)34-22-19(28)6-12(26)7-20(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)

2.1.3 InChI Key

MWHHJYUHCZWSLS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CN=C(N1)C2=C3C(=C(C=C2)C4=C(C=C(C=C4)NC(=O)NC5=C(C=C(C=C5F)F)F)F)CNC3=O

2.2 Other Identifiers

2.2.1 UNII

TQ6PBX1JU0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Cg806

2. 1616428-23-9

3. Luxeptinib [usan]

4. Cg026806

5. Cg'806

6. Tq6pbx1ju0

7. Cg-026806

8. 1-[3-fluoro-4-[7-(5-methyl-1h-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,4,6-trifluorophenyl)urea

9. Urea, N-(4-(2,3-dihydro-7-(5-methyl-1h-imidazol-2-yl)-1-oxo-1h-isoindol-4-yl)-3-fluorophenyl)-n'-(2,4,6-trifluorophenyl)-

10. Urea, N-[4-[2,3-dihydro-7-(5-methyl-1h-imidazol-2-yl)-1-oxo-1h-isoindol-4-yl]-3-fluorophenyl]-n'-(2,4,6-trifluorophenyl)-

11. Luxeptinib [inn]

12. Unii-tq6pbx1ju0

13. Luxeptinib [who-dd]

14. Chembl4594420

15. Schembl17219212

16. Us9758508, Compound 7

17. Gtpl11671

18. Bdbm340031

19. Glxc-25679

20. Example 7 [us9758508b2]

21. Nsc791692

22. Nsc834160

23. Who 11799

24. Nsc-791692

25. Nsc-834160

26. Hy-139535

27. Cs-0204021

28. D96116

29. 1-{3-fluoro-4-[7-(5-methyl-1h-imidazol-2- Yl)-1-oxo-2,3-dihydro-1h-isoindol-4-yl]- Phenyl}-3-(2,4,6-trifluoro-phenyl)-urea

30. 3-{3-fluoro-4-[7-(4-methyl-1h-imidazol-2-yl)-1-oxo-2,3-dihydro-1h-isoindol-4-yl]phenyl-1-(2,4,6-trifluorophenyl)urea

31. 32,72,74,76-tetrafluoro-14-methyl-21,23-dihydro-11h-4,6-diaza-2(4,7)-isoindola- 1(2)-imidazola-3(1,4),7(1)-dibenzenaheptaphane-2,35-dione

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₁₇F₄N₅O₂
Molecular Weight	495.4 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	495.13183745 g/mol
Monoisotopic Mass	495.13183745 g/mol
Topological Polar Surface Area	98.9 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	811
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1