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Chemistry

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Also known as: 869886-67-9, Vrt752271, Bvd-523, Ulixertinib [inn], Ulixertinib (bvd-523), Bvd-erk

Molecular Formula

C₂₁H₂₂Cl₂N₄O₂

Molecular Weight

433.3 g/mol

InChI Key

KSERXGMCDHOLSS-LJQANCHMSA-N

FDA UNII

16ZDH50O1U

Ulixertinib is an orally available inhibitor of extracellular signal-regulated kinase (ERK) 1 and 2, with potential antineoplastic activity. Upon oral administration, ulixertinib inhibits both ERK 1 and 2, thereby preventing the activation of ERK-mediated signal transduction pathways. This results in the inhibition of ERK-dependent tumor cell proliferation and survival. The mitogen-activated protein kinase (MAPK)/ERK pathway is often upregulated in a variety of tumor cell types and plays a key role in tumor cell proliferation, differentiation and survival.

1 2D Structure

Ulixertinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1H-pyrrole-2-carboxamide

2.1.2 InChI

InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1

2.1.3 InChI Key

KSERXGMCDHOLSS-LJQANCHMSA-N

2.1.4 Canonical SMILES

CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)NC(CO)C3=CC(=CC=C3)Cl)Cl

2.1.5 Isomeric SMILES

CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)Cl

2.2 Other Identifiers

2.2.1 UNII

16ZDH50O1U

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bvd-523

2. Vrt752271

2.3.2 Depositor-Supplied Synonyms

1. 869886-67-9

2. Vrt752271

3. Bvd-523

4. Ulixertinib [inn]

5. Ulixertinib (bvd-523)

6. Bvd-erk

7. 16zdh50o1u

8. Chembl3590106

9. Ulixertinib (inn)

10. 869886-67-9 (free Base)

11. Vrt-752271

12. Ulixertinib (bvd-523, Vrt752271)

13. 1h-pyrrole-2-carboxamide, 4-(5-chloro-2-((1-methylethyl)amino)-4-pyridinyl)-n-((1s)-1-(3-chlorophenyl)-2-hydroxyethyl)-

14. N-[(1s)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1h-pyrrole-2-carboxamide

15. (s)-4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-n-(1-(3-chlorophenyl)-2-hydroxyethyl)-1h-pyrrole-2-carboxamide

16. (s)-4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-n-(1-(3-chlorophenyl)-2-hydroxyethyl)-1h-pyrrole-2-carboxamide.

17. 4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{n}-[(1~{s})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{h}-pyrrole-2-carboxamide

18. Unii-16zdh50o1u

19. Ulixertinib (bvd-523,vrt752271)

20. 4-(5-chloro-2-(isopropylamino)pyridin-4-yl)-n-((s)-1-(3-chlorophenyl)-2-hydroxyethyl)-1h-pyrrole-2-carboxamide

21. Bvd523 Hcl

22. Bvd-523 Hcl

23. Ulixertinib [who-dd]

24. Vrt752271 Hcl

25. Gtpl9210

26. Schembl14211742

27. Dtxsid601025683

28. Bcp04232

29. Ex-a1332

30. Bdbm50094465

31. Nsc797771

32. Nsc800959

33. S7854

34. Zinc34642570

35. Akos025396467

36. Ccg-269049

37. Db13930

38. Nsc-797771

39. Nsc-800959

40. Ncgc00378692-02

41. Ncgc00378692-05

42. Ncgc00378692-07

43. Ac-33165

44. As-56114

45. Hy-15816

46. Bcp0726000085

47. D11038

48. J-690368

49. Q27089081

50. 3,5-dichloro-2-hydroxy-n-(4-methoxy-3-biphenylyl)benzenesulfonamide

51. 4-[5-chloro-2-(isopropylamino)-4-pyridinyl]-n-[(1s)-1-(3-chlorophenyl)-2-hydroxyethyl]-1h-pyrrole-2-carboxamide

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₂Cl₂N₄O₂
Molecular Weight	433.3 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	432.1119813 g/mol
Monoisotopic Mass	432.1119813 g/mol
Topological Polar Surface Area	90 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	539
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