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Also known as: Plx8394, 1393466-87-9, Plx-8394, J2l7z273sg, Plx 8394, (3r)-n-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1h-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

Molecular Formula

C₂₅H₂₁F₃N₆O₃S

Molecular Weight

542.5 g/mol

InChI Key

YYACLQUDUDXAPA-MRXNPFEDSA-N

FDA UNII

J2L7Z273SG

BRAF Inhibitor FORE8394 is an orally bioavailable inhibitor and specific dimer breaker of the serine/threonine-protein kinase B-raf (BRAF) protein, with potential antineoplastic activity. Upon oral administration, BRAF inhibitor FORE8394 selectively binds to and inhibits the activity of dimeric BRAF mutants, including BRAF fusions and splice variants, and BRAFV600 monomers, while sparing RAF function in normal cells. This inhibits the proliferation of tumor cells which express these mutated forms of BRAF. BRAF, a member of the raf family of serine/threonine protein kinases, plays a role in the regulation of mitogen-activated protein kinase (MAPK) and extracellular signal-regulated kinase (ERK) signaling pathways, which may be constitutively activated due to BRAF gene mutations. Mutated forms and fusions of BRAF are associated with a number of neoplastic diseases.

1 2D Structure

Plixorafenib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

2.1.2 InChI

InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m1/s1

2.1.3 InChI Key

YYACLQUDUDXAPA-MRXNPFEDSA-N

2.1.4 Canonical SMILES

C1CC1C2=NC=C(C=N2)C3=CC4=C(NC=C4C(=O)C5=C(C=CC(=C5F)NS(=O)(=O)N6CCC(C6)F)F)N=C3

2.1.5 Isomeric SMILES

C1CN(C[C@@H]1F)S(=O)(=O)NC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C=C(C=N4)C5=CN=C(N=C5)C6CC6)F

2.2 Other Identifiers

2.2.1 UNII

J2L7Z273SG

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N-(3-(5-(2-cyclopropylpyrimidin-5-yl)-1h-pyrrolo(2,3-b)pyridine-3-carbonyl)-2,4-difluorophenyl)-3-fluoropyrrolidine-1-sulfonamide

2. Plx8394

2.3.2 Depositor-Supplied Synonyms

1. Plx8394

2. 1393466-87-9

3. Plx-8394

4. J2l7z273sg

5. Plx 8394

6. (3r)-n-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1h-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

7. 1-pyrrolidinesulfonamide, N-(3-((5-(2-cyclopropyl-5-pyrimidinyl)-1h-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)-3-fluoro-, (3r)-

8. Unii-j2l7z273sg

9. Gtpl9131

10. Chembl4303729

11. Schembl15666953

12. Plx 8394 [who-dd]

13. Bdbm317826

14. Bcp19619

15. Ex-a1461

16. Plx 8394;plx8394

17. Nsc797932

18. Nsc801007

19. S7965

20. Zinc144705377

21. Cs-5123

22. Nsc-797932

23. Nsc-801007

24. Us9624213, Compound P-0338

25. Ncgc00483921-01

26. Ac-36850

27. Bp168493

28. Bs-15485

29. Hy-18972

30. A16840

31. D83660

32. A900333

33. Q27088419

2.4 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₁F₃N₆O₃S
Molecular Weight	542.5 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	542.13479421 g/mol
Monoisotopic Mass	542.13479421 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	976
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1