encorafenib   Click here for help

GtoPdb Ligand ID: 7908

Synonyms: Braftovi® | LGX-818 | LGX818
Approved drug
encorafenib is an approved drug (FDA and EMA (2018))
Compound class: Synthetic organic
Comment: Encorafenib (LGX-818) is an orally available BRAF kinase inhibitor with antineoplastic activity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 148.51
Molecular weight 539.15
XLogP 3.52
No. Lipinski's rules broken 0
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Canonical SMILES COC(=O)NC(CNc1nccc(n1)c1cn(nc1c1cc(Cl)cc(c1F)NS(=O)(=O)C)C(C)C)C
Isomeric SMILES COC(=O)N[C@H](CNc1nccc(n1)c1cn(nc1c1cc(Cl)cc(c1F)NS(=O)(=O)C)C(C)C)C
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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA and EMA (2018))
IUPAC Name Click here for help
methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
International Nonproprietary Names Click here for help
INN number INN
9816 encorafenib
Synonyms Click here for help
Braftovi® | LGX-818 | LGX818
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9657027
Reactome Reaction Reactome logo R-HSA-6802938
Other databases
CAS Registry No. 1269440-17-6
ChEMBL Ligand CHEMBL3301612
DrugCentral Ligand 5289
GtoPdb PubChem SID 249565591
PubChem CID 50922675
Search Google for chemical match using the InChIKey CMJCXYNUCSMDBY-ZDUSSCGKSA-N
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UniChem Compound Search for chemical match using the InChIKey CMJCXYNUCSMDBY-ZDUSSCGKSA-N
UniChem Connectivity Search for chemical match using the InChIKey CMJCXYNUCSMDBY-ZDUSSCGKSA-N
Wikipedia LGX818