REFAMETINIB

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Synonyms
Status
Molecule Category Free-form
UNII JPX07AFM0N
EPA CompTox DTXSID40238961

Structure

InChI Key RDSACQWTXKSHJT-NSHDSACASA-N
Smiles COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20F3IN2O5S
Molecular Weight 572.34
AlogP 3.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 107.89
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor INHIBITOR PubMed

Target Conservation

Protein: Dual specificity mitogen-activated protein kinase kinase 2
Description: Dual specificity mitogen-activated protein kinase kinase 2
Organism : Homo sapiens
P36507 ENSG00000126934
Protein: Dual specificity mitogen-activated protein kinase kinase 1
Description: Dual specificity mitogen-activated protein kinase kinase 1
Organism : Homo sapiens
Q02750 ENSG00000169032

Cross References

Resources Reference
ChEMBL CHEMBL1236682
DrugBank DB06309
FDA SRS JPX07AFM0N
Guide to Pharmacology 7942
PDB VRA
PubChem 44182295
SureChEMBL SCHEMBL345333
ZINC ZINC000039187987
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