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Rusan Pharma: Over 30 years of specializing in the treatment of Addiction and Pain Management.

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Chemistry

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Also known as: 1037624-75-1, R428, Bgb324, Bgb-324, R-428, Bemcentinib [usan]

Molecular Formula

C₃₀H₃₄N₈

Molecular Weight

506.6 g/mol

InChI Key

KXMZDGSRSGHMMK-VWLOTQADSA-N

FDA UNII

0ICW2LX8AS

Bemcentinib is an orally available and selective inhibitor of the AXL receptor tyrosine kinase (UFO), with potential antineoplastic activity. Upon administration, bemcentinib targets and binds to the intracellular catalytic kinase domain of AXL and prevents its activity. This blocks AXL-mediated signal transduction pathways and inhibits the epithelial-mesenchymal transition (EMT), which, in turn, inhibits tumor cell proliferation and migration. In addition, bemcentinib enhances chemo-sensitivity. AXL, a member of the TAM (TYRO3, AXL and MER) family of receptor tyrosine kinases overexpressed by many tumor cell types, plays a key role in tumor cell proliferation, survival, invasion and metastasis; its expression is associated with drug resistance and poor prognosis.

1 2D Structure

Bemcentinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine

2.1.2 InChI

InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1

2.1.3 InChI Key

KXMZDGSRSGHMMK-VWLOTQADSA-N

2.1.4 Canonical SMILES

C1CCN(C1)C2CCC3=C(CC2)C=C(C=C3)NC4=NN(C(=N4)N)C5=NN=C6C(=C5)CCCC7=CC=CC=C76

2.1.5 Isomeric SMILES

C1CCN(C1)[C@H]2CCC3=C(CC2)C=C(C=C3)NC4=NN(C(=N4)N)C5=NN=C6C(=C5)CCCC7=CC=CC=C76

2.2 Other Identifiers

2.2.1 UNII

0ICW2LX8AS

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bgb-324

2. Bgb324

3. R-428 Compound

4. R428 Compound

2.3.2 Depositor-Supplied Synonyms

1. 1037624-75-1

2. R428

3. Bgb324

4. Bgb-324

5. R-428

6. Bemcentinib [usan]

7. 0icw2lx8as

8. Cs-1046

9. Hy-15150

10. Qc-11751

11. Chembl3809489

12. W-5845

13. Syn-1131

14. (s)-1-(6,7-dihydro-5h-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-n3-(7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5h-benzo[7]annulen-2-yl)-1h-1,2,4-triazole-3,5-diamine

15. Kb-80319

16. 1h-1,2,4-triazole-3,5-diamine, 1-(6,7-dihydro-5h-benzo(6,7)cyclohepta(1,2-c)pyridazin-3-yl)-n3-((7s)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5h-benzocyclohepten-2-yl)-

17. Unii-0icw2lx8as

18. Syn1131

19. R 428

20. R428 (bgb324)

21. Bemcentinib (r428)

22. Bemcentinib Intermediate

23. Bemcentinib [inn]

24. Bemcentinib (usan/inn)

25. Bemcentinibr428bgb324)

26. Bemcentinib [who-dd]

27. Schembl1639904

28. Gtpl10478

29. Bgb 324

30. Dtxsid70673109

31. Amy16774

32. Bcp21180

33. Ex-a1720

34. Bdbm50172079

35. Nsc824183

36. S2841

37. Who 10631

38. Zinc51951669

39. Akos032947237

40. Db12411

41. Nsc-824183

42. Ncgc00386665-07

43. Ac-28444

44. As-16270

45. D11438

46. A856079

47. Q27236818

48. Bgb324; Bgb-324; Bgb 324; R 428; R-428; Bemcentinib

49. 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-n-[(7s)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5h-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine

50. 1-(6,7-dihydro-5h-benzo(6,7)cyclohepta(1,2-c)pyridazin-3-yl)-n3-((7s)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5h-benzo(7)annulen-2-yl)-1h-1,2,4-triazole-3,5-diamine

51. 1-(6,7-dihydro-5h-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-n3-(7-(s)-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5h-benzo[7]annulene-2-yl)-1h-1,2,4-triazole-3,5-diamine

52. 1-(6,7-dihydro-5h-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-n3-[(7s)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5h-benzocyclohepten-2-yl]-1h-1,2,4-triazole-3,5-diamine;bgb324 ; Bgb-324 ; Bgb 324;r428 (bgb324; Bemcentinib)

2.4 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₄N₈
Molecular Weight	506.6 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	506.29064312 g/mol
Monoisotopic Mass	506.29064312 g/mol
Topological Polar Surface Area	97.8 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	775
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