COBIMETINIB

Search structure
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: UKNOWN
ATC: L01EE02
UNII: ER29L26N1X

Structure
InChI Key BSMCAPRUBJMWDF-KRWDZBQOSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Dual specificity mitogen-activated protein kinase kinase 1 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
- 1-4 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 2 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Melanoma 3 D008545 ClinicalTrials
Melanoma 3 D008545 ClinicalTrials
Melanoma 3 D008545 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Cholangiocarcinoma 2 D018281 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Craniopharyngioma 2 D003397 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Leukemia, Myelomonocytic, Chronic 2 D015477 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Skin Neoplasms 1 D012878 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials
Stomach Neoplasms 1 D013274 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Sarcoma 1 D012509 ClinicalTrials
Esophageal Neoplasms 1 D004938 ClinicalTrials
Skin Neoplasms 1 D012878 ClinicalTrials
Carcinoma, Pancreatic Ductal 0 D021441 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 90851
ChEMBL CHEMBL2146883
DrugBank DB05239
DrugCentral 5046
EPA CompTox DTXSID60239435
FDA SRS ER29L26N1X
Guide to Pharmacology 7626
PDB EUI
PharmGKB PA166160044
SureChEMBL SCHEMBL189565
ZINC ZINC000060325170
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