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    Bemcentinib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 506.6 g/mol
    Molecular Formula C30H34N8
    XLogP35.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass506.29064312 g/mol
    Monoisotopic Mass506.29064312 g/mol
    Topological Polar Surface Area97.8 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity775
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1