bemcentinib   Click here for help

GtoPdb Ligand ID: 10478

Synonyms: BGB-324 | BGB324 | R-428 | R428
PDB Ligand
Compound class: Synthetic organic
Comment: Bemcentinib (BGB324, R428) is a potent, selective and orally active AXL receptor tyrosine kinase inhibitor that was discovered by Rigel as R428 [3] and which is being developed by BergenBio for anti-cancer potential [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 97.26
Molecular weight 506.29
XLogP 5.05
No. Lipinski's rules broken 1
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Canonical SMILES Nc1nc(nn1c1nnc2c(c1)CCCc1c2cccc1)Nc1ccc2c(c1)CCC(CC2)N1CCCC1
Isomeric SMILES Nc1nc(nn1c1nnc2c(c1)CCCc1c2cccc1)Nc1ccc2c(c1)CC[C@H](CC2)N1CCCC1
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
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Molecular structure representations generated using Open Babel