BIX02188   

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
SMILES / InChI / InChIKey
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-
InChI Key FSZPIAXLCCQFCM-FCQUAONHSA-N
References
1. Tatake RJ, O'Neill MM, Kennedy CA, Wayne AL, Jakes S, Wu D, Kugler Jr SZ, Kashem MA, Kaplita P, Snow RJ. (2008)
Identification of pharmacological inhibitors of the MEK5/ERK5 pathway.
Biochem. Biophys. Res. Commun., 377 (1): 120-5. [PMID:18834865]