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
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MAPKAPK subfamily
- - 14742 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 3334 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - 425 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - 1865 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase nmo subfamily
- - 732 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 2200 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 2200 112 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 1437 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 3325 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 247 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LISK family TKL protein kinase LIMK subfamily
- - 26 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- - 785 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 0.3-4 124 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - 323 - -
Enzyme Kinase Protein Kinase TKL protein kinase group
- 0.3-4 124 - -
Enzyme Transferase
- - 41 - 19.38
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -2.53-2.1
Unclassified protein
- - 204 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colorectal Neoplasms 4 D015179 ClinicalTrials
Melanoma 4 D008545 ClinicalTrials
Colorectal Neoplasms 4 D015179 ClinicalTrials
Melanoma 4 D008545 ClinicalTrials
Neoplasms 4 D009369 ClinicalTrials
Biliary Tract Neoplasms 3 D001661 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Pulmonary Disease, Chronic Obstructive 2 D029424 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials
Leukemia, Hairy Cell 2 D007943 ClinicalTrials
Carcinoma, Pancreatic Ductal 1 D021441 ClinicalTrials
Skin Neoplasms 1 D012878 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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