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
SMILES / InChI / InChIKey
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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
InChI Key RDSACQWTXKSHJT-NSHDSACASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
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
RCSB PDB Ligand VRA
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SynPHARM 80845 (in complex with mitogen-activated protein kinase kinase 1)