SELUMETINIB

Search structure
Synonyms:
Status: Approved (2020)
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01EE04
UNII: 6UH91I579U

Structure
InChI Key CYOHGALHFOKKQC-UHFFFAOYSA-N
Smile Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChI
InChI=1S/C17H15BrClFN4O3/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 C17H15BrClFN4O3
Molecular Weight 457.69
AlogP 3.53
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 PubMed PubMed
Primary Target
mitogen-activated protein kinase kinase 1
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 9-3700 530 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - 2200-8900 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Thyroid Neoplasms 3 D013964 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 3 D002289 ClinicalTrials
Thyroid Neoplasms 3 D013964 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 2 D016403 ClinicalTrials
Adenocarcinoma 2 D000230 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Carcinoma, Hepatocellular 2 D006528 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Gallbladder Neoplasms 2 D005706 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Gallbladder Neoplasms 2 D005706 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Neurofibromatosis 1 2 D009456 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Liver Neoplasms 2 D008113 ClinicalTrials
Neurofibroma, Plexiform 2 D018318 ClinicalTrials
Adenocarcinoma, Follicular 2 D018263 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 1 D015464 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 1 D054198 ClinicalTrials
Kidney Neoplasms 1 D007680 ClinicalTrials
Rectal Neoplasms 1 D012004 ClinicalTrials
Optic Nerve Glioma 1 D020339 ClinicalTrials
Biliary Tract Neoplasms 1 D001661 ClinicalTrials
Astrocytoma 1 D001254 ClinicalTrials
Colonic Neoplasms 1 D003110 ClinicalTrials
Cholangiocarcinoma 1 D018281 ClinicalTrials
Triple Negative Breast Neoplasms 1 D064726 ClinicalTrials
Colonic Neoplasms 1 D003110 ClinicalTrials
Urinary Bladder Neoplasms 1 D001749 ClinicalTrials
Sarcoma, Kaposi 1 D012514 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 606143-52-6
ChEBI 90227
ChEMBL CHEMBL1614701
DrugBank DB11689
DrugCentral 5388
EPA CompTox DTXSID3048944
FDA SRS 6UH91I579U
Guide to Pharmacology 5665
PDB 3EW
PharmGKB PA166129529
PubChem 10127622
SureChEMBL SCHEMBL155456
ZINC ZINC000031773258
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