ENCORAFENIB

Search structure
Trade Names:
Synonyms:
Status: Approved (2018)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01EC03
UNII: 8L7891MRB6

Structure
InChI Key CMJCXYNUCSMDBY-ZDUSSCGKSA-N
Smile COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChI
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27ClFN7O4S
Molecular Weight 540.02
AlogP 3.91
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 140.13
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Serine/threonine-protein kinase B-raf inhibitor DOI PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 0-4 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Melanoma 4 D008545 ClinicalTrials
Melanoma 4 D008545 ClinicalTrials
Melanoma 4 D008545 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Leukemia, Hairy Cell 2 D007943 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Injury, poisoning and procedural complications
26.83
Eye disorders
21.95
Nervous system disorders
17.07
Gastrointestinal disorders
9.76
General disorders and administration site conditions
9.76
Musculoskeletal and connective tissue disorders
4.88
Infections and infestations
2.44
Investigations
2.44
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
2.44
Vascular disorders
2.44

Cross References

Resources Reference
CAS NUMBER 1269440-17-6
ChEMBL CHEMBL3301612
DrugBank DB11718
DrugCentral 5289
EPA CompTox DTXSID00155347
FDA SRS 8L7891MRB6
Guide to Pharmacology 7908
PharmGKB PA166179872
PubChem 50922675
SureChEMBL SCHEMBL8228295
ZINC ZINC000068249103
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