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Also known as: 1263774-59-9, Jte-052, Jte-052a, Corectim, Leo 124249a, Leo 124249

Molecular Formula

C₁₆H₁₈N₆O

Molecular Weight

310.35 g/mol

InChI Key

LOWWYYZBZNSPDT-ZBEGNZNMSA-N

FDA UNII

9L0Q8KK220

Delgocitinib is under investigation in clinical trial NCT03683719 (Phase 2b Dose-ranging Trial to Evaluate Delgocitinib Cream 1, 3, 8, and 20 Mg/g Compared to Delgocitinib Cream Vehicle Over a 16-week Treatment Period in Adult Subjects With Chronic Hand Eczema).

1 2D Structure

Delgocitinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

2.1.2 InChI

InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1

2.1.3 InChI Key

LOWWYYZBZNSPDT-ZBEGNZNMSA-N

2.1.4 Canonical SMILES

CC1CN(C12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N

2.1.5 Isomeric SMILES

C[C@H]1CN([C@]12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N

2.2 Other Identifiers

2.2.1 UNII

9L0Q8KK220

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,6-diazaspiro(3.4)octane-1-propanenitrile, 3-methyl-beta-oxo-6-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-, (3s,4r)-

2. 3-((3s,4r)-3-methyl-6-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1,6-diazaspiro(3.4)octan-1-yl)-3-oxopropanenitrile

3. Jte-052

2.3.2 Depositor-Supplied Synonyms

1. 1263774-59-9

2. Jte-052

3. Jte-052a

4. Corectim

5. Leo 124249a

6. Leo 124249

7. Leo-124249a

8. Leo-124249

9. Delgocitinib [usan]

10. 9l0q8kk220

11. 3-[(3s,4r)-3-methyl-7-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

12. 3-((3s,4r)-3-methyl-6-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1,6-diazaspiro(3.4)octan-1-yl)-3-oxopropanenitrile

13. 3-[(3s,4r)-3-methyl-7-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile

14. Delgocitinibum

15. Corectim (tn)

16. 3-((3s,4r)-3-methyl-6-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]octan-1-yl)-3-oxopropanenitrile

17. 3-[(3s,4r)-3-methyl-6-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

18. Ent-60

19. Delgocitinib (jan/usan)

20. Delgocitinib [inn]

21. Delgocitinib [jan]

22. Delgocitinib [who-dd]

23. Unii-9l0q8kk220

24. Gtpl9619

25. Jte052

26. Chembl4297507

27. Schembl12547007

28. Chebi:167600

29. Dtxsid401336933

30. Ex-a5577

31. Bdbm50545650

32. At24880

33. Leo-124249;jte-052

34. Bd178539

35. Hy-109053

36. Cs-0031558

37. D11046

38. A936874

39. 1,6-diazaspiro(3.4)octane-1-propanenitrile, 3-methyl-.beta.-oxo-6-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-, (3s,4r)-

40. 1,6-diazaspiro(3.4)octane-1-propanenitrile, 3-methyl-beta-oxo-6-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-, (3s,4r)-

41. Fhx

2.4 Create Date

2011-03-14

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈N₆O
Molecular Weight	310.35 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	310.15420922 g/mol
Monoisotopic Mass	310.15420922 g/mol
Topological Polar Surface Area	88.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	544
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