GtoPdb Ligand ID: 8064

Synonyms: BIX 02188 | BIX-02188
Compound class: Synthetic organic
Comment: BIX02188 is an investigational inhibitor of the STE7 family kinase, mitogen-activated protein kinase kinase 5 (MAP2K5) [1]. This compound can be used as a pharmacological tool to help elucidate the role of the MEK5/ERK5 pathway in biological systems. BIX02188 is a closely related, marginally less potent, analogue of BIX02189. Both compounds have a similar selectivity profile. BIX02188 was tested in preclinical studies.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 87.46
Molecular weight 412.19
XLogP 3.28
No. Lipinski's rules broken 0
Canonical SMILES CN(Cc1cccc(c1)NC(=C1C(=O)Nc2c1ccc(c2)C(=O)N)c1ccccc1)C
Isomeric SMILES CN(Cc1cccc(c1)N/C(=C/1\C(=O)Nc2c1ccc(c2)C(=O)N)/c1ccccc1)C
InChI InChI=1S/C25H24N4O2/c1-29(2)15-16-7-6-10-19(13-16)27-23(17-8-4-3-5-9-17)22-20-12-11-18(24(26)30)14-21(20)28-25(22)31/h3-14,27H,15H2,1-2H3,(H2,26,30)(H,28,31)/b23-22-
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Molecular structure representations generated using Open Babel