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Chemistry

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Also known as: Cpi-444, 1202402-40-1, V81444, Ciforadenant [inn], Cpi444, V-81444

Molecular Formula

C₂₀H₂₁N₇O₃

Molecular Weight

407.4 g/mol

InChI Key

KURQKNMKCGYWRJ-HNNXBMFYSA-N

FDA UNII

8KFO2187CP

Ciforadenant is a small molecule immune checkpoint inhibitor of the adenosine A2A receptor (ADORA2A) with potential antineoplastic activity. Upon oral administration, ciforadenant binds to adenosine A2A receptors expressed on the surface of immune cells, including T-lymphocytes, natural killer (NK) cells, macrophages and dendritic cells (DCs). This prevents tumor-released adenosine from interacting with the A2A receptors on these key immune surveillance cells, thereby abrogating adenosine-induced immunosuppression in the tumor microenvironment. This may stimulate anti-tumor immune responses, resulting in tumor regression.

1 2D Structure

Ciforadenant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-(5-methylfuran-2-yl)-3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]pyridin-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-amine

2.1.2 InChI

InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1

2.1.3 InChI Key

KURQKNMKCGYWRJ-HNNXBMFYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(O1)C2=C3C(=NC(=N2)N)N(N=N3)CC4=NC(=CC=C4)COC5CCOC5

2.1.5 Isomeric SMILES

CC1=CC=C(O1)C2=C3C(=NC(=N2)N)N(N=N3)CC4=NC(=CC=C4)CO[C@H]5CCOC5

2.2 Other Identifiers

2.2.1 UNII

8KFO2187CP

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (s)-7-(5-methylfuran-2-yl)-3-((6-(((tetrahydrofuran-3-yl)oxy)methyl)pyridin-2-yl)methyl)-3h-(1,2,3)triazolo(4,5-d)pyrimidin-5-amine

2. Cpi-444

2.3.2 Depositor-Supplied Synonyms

1. Cpi-444

2. 1202402-40-1

3. V81444

4. Ciforadenant [inn]

5. Cpi444

6. V-81444

7. Ciforadenant [usan]

8. 8kfo2187cp

9. (s)-7-(5-methylfuran-2-yl)-3-((6-(((tetrahydrofuran-3-yl)oxy)methyl)pyridin-2-yl)methyl)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

10. 7-(5-methyl-2-furanyl)-3-[[6-[[[(3s)-tetrahydro-3-furanyl]oxy]methyl]-2-pyridinyl]methyl]-3h-1,2,3-triazolo[4,5-d]pyrimidin-5-amine

11. Ciforadenant (usan)

12. 3h-1,2,3-triazolo(4,5-d)pyrimidin-5-amine, 7-(5-methyl-2-furanyl)-3-((6-((((3s)-tetrahydro-3-furanyl)oxy)methyl)-2-pyridinyl)methyl)-

13. 7-(5-methylfuran-2-yl)-3-[[6-[[(3s)-oxolan-3-yl]oxymethyl]pyridin-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-amine

14. Cpi 444

15. (s)-7-(5-methylfuran-2-yl)-3-((6-(((tetrahydrofuran-3-yl)oxy)methyl)pyridin-2-yl)methyl)-3h-(1,2,3)triazolo(4,5-d)pyrimidin-5-amine

16. Ciforadenant [usan:inn]

17. Unii-8kfo2187cp

18. V 81444

19. Ciforadenant [who-dd]

20. Schembl536782

21. Chembl4297184

22. Gtpl10190

23. Amy16758

24. Bcp20881

25. Ex-a1716

26. Bdbm50553404

27. Nsc801812

28. S6646

29. Who 10767

30. Akos037647889

31. Cs-7627

32. Nsc-801812

33. V81444;triazolo-pyramidine Derivative

34. As-75173

35. Hy-101978

36. D11547

37. A901713

38. (s)-7-(5-methylfuran-2-yl)-3-((6-((tetrahydrofuran-3-yloxy)methyl)pyridin-2-yl)methyl)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

39. 3-((6-(((s)-tetrahydrofuran-3-yloxy)methyl)pyridin-2-yl)methyl)-7-(5-methylfuran-2-yl)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

40. 7-(5-methylfuran-2-yl)-3-[(6-{[(3s)-oxolan-3-yloxy]methyl}pyridin-2-yl)methyl]-3h-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

2.4 Create Date

2010-01-11

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₁N₇O₃
Molecular Weight	407.4 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	407.17058756 g/mol
Monoisotopic Mass	407.17058756 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	573
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