MIRDAMETINIB

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Synonyms
Status
Molecule Category Free-form
UNII 86K0J5AK6M
EPA CompTox DTXSID0044024

Structure

InChI Key SUDAHWBOROXANE-SECBINFHSA-N
Smiles O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChI
InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14F3IN2O4
Molecular Weight 482.2
AlogP 2.47
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 90.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor INHIBITOR Other PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 25 - - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 7-110 0.4-100 - 95.9-99.7
Enzyme Kinase Protein Kinase STE protein kinase group
- 7-110 0.4-100 - 95.9-99.7
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.77-194 44-100 - 95.9-99.7
Mus musculus
- 0.33-0.33 - - 59-84

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 88249
ChEMBL CHEMBL507361
DrugBank DB07101
FDA SRS 86K0J5AK6M
Guide to Pharmacology 7935
PDB 4BM
PubChem 9826528
SureChEMBL SCHEMBL172904
ZINC ZINC000003938683
CONTENTS