M4205   Click here for help

GtoPdb Ligand ID: 11510

Synonyms: compound 32 [PMID: 36728508] | IDRX-42 [1] | IDRX42 | M-4205
PDB Ligand
Compound class: Synthetic organic
Comment: M4205 is a potent and selective inhibitor of the KIT proto-oncogene, receptor tyrosine kinase (cKIT). It retains activity against cKIT with exon 11, 13 or 17 resistance mutations, and provides good selectivity in biochemical and cellular assays. M4205's ADME profile supports its potential as an orally bioavailable clinical candidate [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 85.4
Molecular weight 508.27
XLogP 4.58
No. Lipinski's rules broken 0
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Canonical SMILES Cn1ncc(c1)c1ccc(cc1)CNc1ncnc(c1)c1cnc2n1ccc(c2)OCCCN1CCCC1
Isomeric SMILES Cn1ncc(c1)c1ccc(cc1)CNc1ncnc(c1)c1cnc2n1ccc(c2)OCCCN1CCCC1
InChI InChI=1S/C29H32N8O/c1-35-20-24(18-34-35)23-7-5-22(6-8-23)17-30-28-16-26(32-21-33-28)27-19-31-29-15-25(9-13-37(27)29)38-14-4-12-36-10-2-3-11-36/h5-9,13,15-16,18-21H,2-4,10-12,14,17H2,1H3,(H,30,32,33)
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Molecular structure representations generated using Open Babel