CH4987655

Ligand id: 9910

Name: CH4987655

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 100.13
Molecular weight 565.03
XLogP 3.12
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxooxazinan-2-yl)methyl]benzamide
Synonyms
compound 24 [PMID: 21316218] | RO4987655
Comments
CH4987655 is an orally active allosteric MEK inhibitor that was designed as a novel cancer chemotherapeutic [2].
Database Links
BindingDB Ligand 50338038
ChEMBL Ligand CHEMBL1614766
DrugBank Ligand DB12933
GtoPdb PubChem SID 363894204
PubChem CID 11548630
RCSB PDB Ligand 3OR
Search Google for chemical match using the InChIKey FIMYFEGKMOCQKT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FIMYFEGKMOCQKT
Search UniChem for chemical match using the InChIKey FIMYFEGKMOCQKT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone FIMYFEGKMOCQKT
SynPHARM 85068 (in complex with mitogen-activated protein kinase kinase 1)