BINIMETINIB

Search structure
Trade Names:
Synonyms:
Status: Approved (2018)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01EE03
UNII: 181R97MR71

Structure
InChI Key ACWZRVQXLIRSDF-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Dual specificity mitogen-activated protein kinase kinase 1 inhibitor
Primary Target
mitogen-activated protein kinase kinase 1
mitogen-activated protein kinase kinase 2
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 12-12 36 - -
Enzyme Oxidoreductase
- - 14700 - -
Enzyme Transferase
- - - - -5.6-12.6
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -28.09-1.37

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Melanoma 4 D008545 ClinicalTrials
Melanoma 4 D008545 ClinicalTrials
Neoplasms 4 D009369 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Peritoneal Neoplasms 3 D010534 ClinicalTrials
Biliary Tract Neoplasms 3 D001661 ClinicalTrials
Biliary Tract Neoplasms 3 D001661 ClinicalTrials
Fallopian Tube Neoplasms 3 D005185 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Cardiomegaly 2 D006332 ClinicalTrials
Arthritis, Rheumatoid 2 D001172 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Leukemia, Hairy Cell 2 D007943 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Triple Negative Breast Neoplasms 2 D064726 ClinicalTrials
Klatskin Tumor 2 D018285 ClinicalTrials
Uveal Melanoma 2 D000098943 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Rectal Neoplasms 1 D012004 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Skin Neoplasms 1 D012878 ClinicalTrials
Glioma 1 D005910 ClinicalTrials
Colonic Neoplasms 1 D003110 ClinicalTrials
Leukemia 1 D007938 ClinicalTrials
Brain Neoplasms 1 D001932 ClinicalTrials
Gastrointestinal Stromal Tumors 1 D046152 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials

Related Entries

MCS

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
15.85
Gastrointestinal disorders
10.96
Injury, poisoning and procedural complications
10.22
Skin and subcutaneous tissue disorders
9.63
Nervous system disorders
9.04
Investigations
5.33
Metabolism and nutrition disorders
4.59
Infections and infestations
4.3
Vascular disorders
3.85
Hepatobiliary disorders
3.11
Renal and urinary disorders
3.11
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
2.96
Blood and lymphatic system disorders
2.81
Respiratory, thoracic and mediastinal disorders
2.81
Psychiatric disorders
2.67
Musculoskeletal and connective tissue disorders
2.37
Immune system disorders
2.22
Cardiac disorders
2.07

Cross References

Resources Reference
CAS NUMBER 606143-89-9
ChEBI 145371
ChEMBL CHEMBL3187723
DrugBank DB11967
DrugCentral 5290
EPA CompTox DTXSID70209422
FDA SRS 181R97MR71
Guide to Pharmacology 7921
PDB QO7
PharmGKB PA166179867
PubChem 10288191
SureChEMBL SCHEMBL570088
ZINC ZINC000038460704
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