BAY-885   Click here for help

GtoPdb Ligand ID: 10183

Synonyms: BAY885 | compound 41 [PMID: 30563338]
Compound class: Synthetic organic
Comment: BAY-885 is a tool compound for studying the function of ERK5 (MAPK7) in cellular signalling, particularly its role in cancer cell proliferation [1]. The compound has been used to show that pharmacological inhibition of ERK5 does not recapitulate the antiproliferative effects observed with genetic depletion of ERK5, findings which cast doubt on the role of ERK5 as a therapeutic target for cancer cell growth.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 100.71
Molecular weight 515.23
XLogP 2.55
No. Lipinski's rules broken 0
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Canonical SMILES CN1CCN(CC1)c1cnc2c(c1)ncnc2C1CCN(CC1)C(=O)c1ccc(cc1N)OC(F)(F)F
Isomeric SMILES CN1CCN(CC1)c1cnc2c(c1)ncnc2C1CCN(CC1)C(=O)c1ccc(cc1N)OC(F)(F)F
InChI InChI=1S/C25H28F3N7O2/c1-33-8-10-34(11-9-33)17-12-21-23(30-14-17)22(32-15-31-21)16-4-6-35(7-5-16)24(36)19-3-2-18(13-20(19)29)37-25(26,27)28/h2-3,12-16H,4-11,29H2,1H3
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Molecular structure representations generated using Open Babel