VTX-11e

Ligand id: 9375

Name: VTX-11e

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 102.93
Molecular weight 499.1
XLogP 4.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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
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)
Comments
VTX-11e is a small molecule inhibitor of ERK2 developed by Vertex Pharmaceuticals [1]. VTX-11e is orally active with a favourable pharmacokinetic profile.