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2D Structure
Also known as: Abrocitinib, 1622902-68-4, Pf-04965842, Cibinqo, Abrocitinib [usan], 73sm5sf3or
Molecular Formula
C14H21N5O2S
Molecular Weight
323.42  g/mol
InChI Key
IUEWXNHSKRWHDY-UHFFFAOYSA-N
FDA UNII
73SM5SF3OR

Abrocitinib is under investigation in clinical trial NCT03796676 (JAK1 Inhibitor With Medicated Topical Therapy in Adolescents With Atopic Dermatitis).
Abrocitinib is a Janus Kinase Inhibitor. The mechanism of action of abrocitinib is as a Janus Kinase Inhibitor, and P-Glycoprotein Inhibitor.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide
2.1.2 InChI
InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)
2.1.3 InChI Key
IUEWXNHSKRWHDY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3
2.2 Other Identifiers
2.2.1 UNII
73SM5SF3OR
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 1-propanesulfonamide, N-(cis-3-(methyl-7h-pyrrolo(2,3-d)pyrimidin-4-ylamino)cyclobutyl)-

2. Abrocitinib

3. N-(cis-3-(methyl(7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-1-propanesulfonamide

4. N-(cis-3-(methyl(7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-propane-1-sulfonamide

5. Pf-04965842

2.3.2 Depositor-Supplied Synonyms

1. Abrocitinib

2. 1622902-68-4

3. Pf-04965842

4. Cibinqo

5. Abrocitinib [usan]

6. 73sm5sf3or

7. Chembl4101725

8. N-[3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide

9. N-{cis-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide

10. 1-propanesulfonamide, N-(cis-3-(methyl-7h-pyrrolo(2,3-d)pyrimidin-4-ylamino)cyclobutyl)-

11. N-(3-(methyl(7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide, Cis-

12. N-(cis-3-(methyl(7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide

13. N-[cis-3-(methyl-7h-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]-1-propanesulfonamide

14. Unii-73sm5sf3or

15. D7d

16. N-((1s,3s)-3-(methyl(7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide

17. N-((1s,3s)-3-(methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide

18. Abrocitinib [inn]

19. Abrocitinib [jan]

20. Abrocitinib (jan/usan)

21. Abrocitinib [who-dd]

22. Gtpl9991

23. Chembl3655081

24. Schembl15970412

25. Schembl15970413

26. Pf-04965842(abrocitinib)

27. Bdbm159748

28. Dtxsid301126581

29. Pf-04965842 (abrocitinib)

30. Bcp30441

31. Ex-a3037

32. Xpc90268

33. Ac8575

34. Bdbm50243847

35. Mfcd30187577

36. S8765

37. Zb1566

38. Zinc261115849

39. Db14973

40. Sb18849

41. Compound 25 [pmid: 29298069]

42. Ncgc00601823-02

43. Ac-36318

44. As-84437

45. Sy248874

46. Hy-107429

47. Cs-0028460

48. Pf04965842

49. D11400

50. Us9035074, 2

51. A936574

52. Pf-04965842, >=98% (hplc)

53. Pf-04965842pf-04965842

54. Pf-04965842; Pf 04965842; Pf04965842

55. N-(cis-3-(methyl(7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-1-propanesulfonamide

56. N-(cis-3-(methyl(7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-propane-1-sulfonamide

57. Abrocitinib;n-[cis-3-(methyl-7h-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]-1-propanesulfonamide

2.4 Create Date
2014-10-06
3 Chemical and Physical Properties
Molecular Weight 323.42 g/mol
Molecular Formula C14H21N5O2S
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass323.14159610 g/mol
Monoisotopic Mass323.14159610 g/mol
Topological Polar Surface Area99.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity474
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Drug and Medication Information
4.1 Drug Indication

Cibinqo is indicated for the treatment of moderate-to-severe atopic dermatitis in adults who are candidates for systemic therapy.


5 Pharmacology and Biochemistry
5.1 MeSH Pharmacological Classification

Protein Kinase Inhibitors

Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)


5.2 FDA Pharmacological Classification
5.2.1 Active Moiety
ABROCITINIB
5.2.2 FDA UNII
73SM5SF3OR
5.2.3 Pharmacological Classes
Mechanisms of Action [MoA] - P-Glycoprotein Inhibitors
5.3 ATC Code

D11AH


D - Dermatologicals

D11 - Other dermatological preparations

D11A - Other dermatological preparations

D11AH - Agents for dermatitis, excluding corticosteroids

D11AH08 - Abrocitinib