BINIMETINIB

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EE03
UNII 181R97MR71
EPA CompTox DTXSID70209422

Structure

InChI Key ACWZRVQXLIRSDF-UHFFFAOYSA-N
Smiles Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
InChI
InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15BrF2N4O3
Molecular Weight 441.23
AlogP 3.01
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 88.41
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor INHIBITOR PubMed Other Other
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 18-88

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

Related Entries

Cross References

Resources Reference
ChEBI 145371
ChEMBL CHEMBL3187723
DrugBank DB11967
DrugCentral 5290
FDA SRS 181R97MR71
Guide to Pharmacology 7921
PDB QO7
PharmGKB PA166179867
PubChem 10288191
SureChEMBL SCHEMBL570088
ZINC ZINC000038460704
CONTENTS