TRAMETINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EE01
UNII 33E86K87QN

Structure

InChI Key LIRYPHYGHXZJBZ-UHFFFAOYSA-N
Smiles CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChI
InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H23FIN5O4
Molecular Weight 615.4
AlogP 3.94
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 107.13
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 inhibitor INHIBITOR FDA Other FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 0.7-14.9 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
247 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
247 0.7-460 - - -

Target Conservation

Protein: Dual specificity mitogen-activated protein kinase kinase; MEK1/2
Description: Dual specificity mitogen-activated protein kinase kinase 2
Organism : Homo sapiens
P36507 ENSG00000126934
Protein: Dual specificity mitogen-activated protein kinase kinase; MEK1/2
Description: Dual specificity mitogen-activated protein kinase kinase 1
Organism : Homo sapiens
Q02750 ENSG00000169032

Cross References

Resources Reference
ChEBI 75998
ChEMBL CHEMBL2103875
DrugBank DB08911
DrugCentral 4802
FDA SRS 33E86K87QN
Guide to Pharmacology 6495
PDB QOM
PharmGKB PA166115364
PubChem 11707110
SureChEMBL SCHEMBL170938
ZINC ZINC000043100709
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