SELUMETINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EE04
UNII 6UH91I579U
EPA CompTox DTXSID3048944

Structure

InChI Key CYOHGALHFOKKQC-UHFFFAOYSA-N
Smiles Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChI
InChI=1S/C17H15BrClFN4O3/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 C17H15BrClFN4O3
Molecular Weight 457.69
AlogP 3.53
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 PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 9-80 99-530 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 9-422 - - 65
Mus musculus
- 100 - - -

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 90227
ChEMBL CHEMBL1614701
DrugBank DB11689
DrugCentral 5388
FDA SRS 6UH91I579U
Guide to Pharmacology 5665
PDB 3EW
PharmGKB PA166129529
PubChem 10127622
SureChEMBL SCHEMBL155456
ZINC ZINC000031773258
CONTENTS