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Chemistry

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Also known as: Tas-120, 1448169-71-8, Fgfr-in-1, Tas120, Futibatinib [usan], 4b93mge4al

Molecular Formula

C₂₂H₂₂N₆O₃

Molecular Weight

418.4 g/mol

InChI Key

KEIPNCCJPRMIAX-HNNXBMFYSA-N

FDA UNII

4B93MGE4AL

Futibatinib is an orally bioavailable inhibitor of the fibroblast growth factor receptor (FGFR) with potential antineoplastic activity. Futibatinib selectively and irreversibly binds to and inhibits FGFR, which may result in the inhibition of both the FGFR-mediated signal transduction pathway and tumor cell proliferation, and increased cell death in FGFR-overexpressing tumor cells. FGFR is a receptor tyrosine kinase essential to tumor cell proliferation, differentiation and survival and its expression is upregulated in many tumor cell types.

1 2D Structure

Futibatinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

2.1.2 InChI

InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1

2.1.3 InChI Key

KEIPNCCJPRMIAX-HNNXBMFYSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1)C#CC2=NN(C3=NC=NC(=C23)N)C4CCN(C4)C(=O)C=C)OC

2.1.5 Isomeric SMILES

COC1=CC(=CC(=C1)C#CC2=NN(C3=NC=NC(=C23)N)[C@H]4CCN(C4)C(=O)C=C)OC

2.2 Other Identifiers

2.2.1 UNII

4B93MGE4AL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-((3s)-(4-amino-3-((3,5-dimethoxyphenyl)ethynyl)-1h-pyrazolo(3, 4-d) Pyrimidin-1-yl)-1-pyrrolidinyl)-2-propen-1-one

2. Tas-120

2.3.2 Depositor-Supplied Synonyms

1. Tas-120

2. 1448169-71-8

3. Fgfr-in-1

4. Tas120

5. Futibatinib [usan]

6. 4b93mge4al

7. Tas 120

8. (s)-1-(3-(4-amino-3-((3,5-dimethoxyphenyl)ethynyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl)prop-2-en-1-one

9. 1-[(3s)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-1-pyrrolidinyl]-2-propen-1-one

10. 1-[(3s)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

11. 1-[(3s)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1h-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one

12. 2-propen-1-one, 1-((3s)-3-(4-amino-3-(2-(3,5-dimethoxyphenyl)ethynyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-1-pyrrolidinyl)-

13. Unii-4b93mge4al

14. Lytgobi

15. Futibatinib [inn]

16. Futibatinib [jan]

17. Futibatinib [who-dd]

18. Futibatinib (jan/usan/inn)

19. Gtpl9786

20. Chembl3701238

21. Schembl15345470

22. Tas 120 [who-dd]

23. Bdbm161389

24. Amy16930

25. Bcp17213

26. Ex-a1862

27. Nsc813488

28. Who 10879

29. Zinc207800318

30. Cs-6031

31. Db15149

32. Example 2 [wo2013108809]

33. Nsc-813488

34. Ac-35460

35. Bs-15425

36. Hy-100818

37. D11725

38. D77976

39. Us9108973, 2

40. 1814961-20-0

2.4 Create Date

2013-08-05

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₂N₆O₃
Molecular Weight	418.4 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	418.17533859 g/mol
Monoisotopic Mass	418.17533859 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	723
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