refametinib   Click here for help

GtoPdb Ligand ID: 7942

Synonyms: BAY-869766 | RDEA119
PDB Ligand
Compound class: Synthetic organic
Comment: Refametinib (BAY-869766) is a potent and selective, allosteric inhibitor of MEK1/2 with potential antineoplastic activity [1]. This compound is available via AstraZeneca's openinnovation toolbox resource, which indicates that refametinib is associated with a risk of fetal toxicity.
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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 9
Topological polar surface area 116.27
Molecular weight 572.01
XLogP 3.2
No. Lipinski's rules broken 0
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Canonical SMILES OCC(CC1(CC1)S(=O)(=O)Nc1c(OC)cc(c(c1Nc1ccc(cc1F)I)F)F)O
Isomeric SMILES OC[C@H](CC1(CC1)S(=O)(=O)Nc1c(OC)cc(c(c1Nc1ccc(cc1F)I)F)F)O
InChI InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9530 refametinib
Synonyms Click here for help
BAY-869766 | RDEA119
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9657517
Reactome Reaction Reactome logo R-HSA-9657606
Other databases
GtoPdb PubChem SID 249565625
PubChem CID 44182295
Search Google for chemical match using the InChIKey RDSACQWTXKSHJT-NSHDSACASA-N
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SynPHARM 80845 (in complex with mitogen-activated protein kinase kinase 1)
UniChem Compound Search for chemical match using the InChIKey RDSACQWTXKSHJT-NSHDSACASA-N
UniChem Connectivity Search for chemical match using the InChIKey RDSACQWTXKSHJT-NSHDSACASA-N