COBIMETINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EE02
UNII ER29L26N1X
EPA CompTox DTXSID60239435

Structure

InChI Key BSMCAPRUBJMWDF-KRWDZBQOSA-N
Smiles O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChI
InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21F3IN3O2
Molecular Weight 531.32
AlogP 3.78
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 64.6
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 30.0

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
- 0.2-4.2 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 1.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.2-8 - - 58
Mus musculus
- - - - 0-87

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
ChEBI 90851
ChEMBL CHEMBL2146883
DrugBank DB05239
DrugCentral 5046
FDA SRS ER29L26N1X
Guide to Pharmacology 7626
PDB EUI
PharmGKB PA166160044
SureChEMBL SCHEMBL189565
ZINC ZINC000060325170
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