dapolsertib   Click here for help

GtoPdb Ligand ID: 13204

Synonyms: Example 26A [WO2014096388] | MEN1703 | SEL-24 | SEL24
Compound class: Synthetic organic
Comment: The chemical structure for dapolsertib was obtained from proposed INN list 130 (Feb. 2024). This matched to clinical lead SEL-24 (MEN1703) via PubChem, and to compound 26A in patent WO2014096388 [1]. The compound is proposed as dual pan-PIM/FLT3 kinase inhibitor for the treatment of acute myeloid leukemia.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 70.77
Molecular weight 446.14
XLogP 3.73
No. Lipinski's rules broken 0
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Canonical SMILES CC(C)N1C2=CC(=C(C(=C2N=C1C3CCNCC3)[N+](=O)[O-])Br)Br
Isomeric SMILES CC(C)N1C2=CC(=C(C(=C2N=C1C3CCNCC3)[N+](=O)[O-])Br)Br
InChI InChI=1S/C15H18Br2N4O2/c1-8(2)20-11-7-10(16)12(17)14(21(22)23)13(11)19-15(20)9-3-5-18-6-4-9/h7-9,18H,3-6H2,1-2H3
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Molecular structure representations generated using Open Babel