CH4987655   Click here for help

GtoPdb Ligand ID: 9910

Synonyms: compound 24 [PMID: 21316218] | RO4987655
PDB Ligand
Compound class: Synthetic organic
Comment: CH4987655 is an orally active allosteric MEK inhibitor that was designed as a novel cancer chemotherapeutic [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 100.13
Molecular weight 565.03
XLogP 3.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCONC(=O)c1cc(CN2OCCCC2=O)c(c(c1Nc1ccc(cc1F)I)F)F
Isomeric SMILES OCCONC(=O)c1cc(CN2OCCCC2=O)c(c(c1Nc1ccc(cc1F)I)F)F
InChI InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
InChI Key FIMYFEGKMOCQKT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxooxazinan-2-yl)methyl]benzamide
Synonyms Click here for help
compound 24 [PMID: 21316218] | RO4987655
Database Links Click here for help
BindingDB Ligand 50338038
ChEMBL Ligand CHEMBL1614766
DrugBank Ligand DB12933
GtoPdb PubChem SID 363894204
PubChem CID 11548630
RCSB PDB Ligand 3OR
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SynPHARM 85068 (in complex with mitogen-activated protein kinase kinase 1)