MEK inhibitor I   Click here for help

GtoPdb Ligand ID: 6006

Compound class: Synthetic organic
Comment: This is compound 41 in [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 134.25
Molecular weight 374.12
XLogP 2.33
No. Lipinski's rules broken 0
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Canonical SMILES N#CC(=C(Sc1ccccc1N)N)c1cccc(c1)C(c1ccncc1)O
Isomeric SMILES N#C/C(=C(\Sc1ccccc1N)/N)/c1cccc(c1)C(c1ccncc1)O
InChI InChI=1S/C21H18N4OS/c22-13-17(21(24)27-19-7-2-1-6-18(19)23)15-4-3-5-16(12-15)20(26)14-8-10-25-11-9-14/h1-12,20,26H,23-24H2/b21-17+
1. Anastassiadis T, Deacon SW, Devarajan K, Ma H, Peterson JR. (2011)
Comprehensive assay of kinase catalytic activity reveals features of kinase inhibitor selectivity.
Nat Biotechnol, 29 (11): 1039-45. [PMID:22037377]
2. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ. (2013)
A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.
Biochem J, 451 (2): 313-28. [PMID:23398362]
3. Wityak J, Hobbs FW, Gardner DS, Santella 3rd JB, Petraitis JJ, Sun JH, Favata MF, Daulerio AJ, Horiuchi KY, Copeland RA et al.. (2004)
Beyond U0126. Dianion chemistry leading to the rapid synthesis of a series of potent MEK inhibitors.
Bioorg Med Chem Lett, 14 (6): 1483-6. [PMID:15006386]