zotiraciclib   Click here for help

GtoPdb Ligand ID: 9095

Synonyms: compound 26h [PMID: 22148278] | SB-1317 | SB1317 | TG-02 | TG02
Compound class: Synthetic organic
Comment: Zotiraciclib (TG02) is an orally active multi-kinase inhibitor, with a unique activity profile against CDKs, JAK2 and FLT3 [4-5]. Like pacritinib it is a small molecule macrocycle. TG02 was rationally designed to simultaneously inhibit several key signalling pathways, with the aim of maximising anti-cancer efficacy. It is being investigated for its anti-leukemic potential [2-3].
The compound is administered as the citrate salt.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 50.28
Molecular weight 372.2
XLogP 4.29
No. Lipinski's rules broken 0
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Canonical SMILES CN1CC=CCCOc2cccc(c2)c2nc(Nc3cc(C1)ccc3)ncc2
Isomeric SMILES CN1C/C=C/CCOc2cccc(c2)c2nc(Nc3cc(C1)ccc3)ncc2
InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
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Molecular structure representations generated using Open Babel