tirbanibulin   Click here for help

GtoPdb Ligand ID: 7957

Synonyms: Klisyri® | KX 2-391 | KX-01 | KX-2-391 | KX2-391
Approved drug PDB Ligand
tirbanibulin is an approved drug (FDA (2020), EMA (2021))
Compound class: Synthetic organic
Comment: Tirbanibulin (KX2-391) is an orally bioavailable small molecule with a dual mode of action. It is a Src kinase inhibitor with potential antiproliferative activity [7-8] and an inhibitor of tubulin polymerization [8].
Synthesis of KX2-391 is described in US patent US20060160800 [2], where it is compound 134.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 63.69
Molecular weight 431.22
XLogP 3.09
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Cc1ccc(cn1)c1ccc(cc1)OCCN1CCOCC1)NCc1ccccc1
Isomeric SMILES O=C(Cc1ccc(cn1)c1ccc(cc1)OCCN1CCOCC1)NCc1ccccc1
InChI InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)
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Molecular structure representations generated using Open Babel