VTX-11e   

GtoPdb Ligand ID: 9375

Synonyms: 11e [PMID: 19827834] | VX-11e
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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key WUTVMXLIGHTZJC-OAQYLSRUSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
Synonyms
11e [PMID: 19827834] | VX-11e
Database Links
BindingDB Ligand 35657
CAS Registry No. 896720-20-0 (source: PubChem)
ChEMBL Ligand CHEMBL583042
GtoPdb PubChem SID 328083477
PubChem CID 11634725
RCSB PDB Ligand 390
Search Google for chemical match using the InChIKey WUTVMXLIGHTZJC-OAQYLSRUSA-N
Search Google for chemicals with the same backbone WUTVMXLIGHTZJC
Search UniChem for chemical match using the InChIKey WUTVMXLIGHTZJC-OAQYLSRUSA-N
Search UniChem for chemicals with the same backbone WUTVMXLIGHTZJC
SynPHARM 83976 (in complex with mitogen-activated protein kinase 1)

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Tocris
TCS ERK 11e
Cat. No. 4465