VTX-11e   Click here for help

GtoPdb Ligand ID: 9375

Synonyms: 11e [PMID: 19827834] | VX-11e
PDB Ligand
Compound class: Synthetic organic
Comment: VTX-11e is a small molecule inhibitor of ERK2 developed by Vertex Pharmaceuticals [1]. VTX-11e is orally active with a favourable pharmacokinetic profile.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 102.93
Molecular weight 499.1
XLogP 4.57
No. Lipinski's rules broken 0
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Canonical SMILES OCC(c1cccc(c1)Cl)NC(=O)c1[nH]cc(c1)c1nc(ncc1C)Nc1ccc(cc1Cl)F
Isomeric SMILES OC[C@H](c1cccc(c1)Cl)NC(=O)c1[nH]cc(c1)c1nc(ncc1C)Nc1ccc(cc1Cl)F
InChI InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
Bioactivity Comments
VTX-11e inhibits GSK3 with a Ki of 395nM and inhibits growth of HT29 human colorectal adenocarcinoma cells with an IC50 of 48nM [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mitogen-activated protein kinase 1 Primary target of this compound Hs Inhibitor Inhibition >8.7 pKi - 1
pKi >8.7 (Ki <2x10-9 M) [1]
aurora kinase A Hs Inhibitor Inhibition 6.3 pKi - 1
pKi 6.3 (Ki 5.4x10-7 M) [1]
cyclin dependent kinase 2 Hs Inhibitor Inhibition 6.1 pKi - 1
pKi 6.1 (Ki 8.52x10-7 M) [1]