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.

encorafenib is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Click here for structure editor
Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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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
InChI Key CMJCXYNUCSMDBY-ZDUSSCGKSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes. FDA (2018)  |  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
Search Google for chemicals with the same backbone CMJCXYNUCSMDBY
Search PubMed clinical trials encorafenib
Search PubMed titles encorafenib
Search PubMed titles/abstracts encorafenib
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

Product suppliers

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Product supplier links are provided as a service to assist in identifying commercial suppliers of reagents that are mentioned on the IUPHAR/BPS Guide to PHARMACOLOGY database website, and do not imply their endorsement by NC-IUPHAR.

Links are provided in return for sponsorship, used to fund improvements to this database. The sponsorship account is managed and audited by the University of Edinburgh, a charitable body registered in Scotland, SC005336. If you are interested in sponsoring the database, please contact us.

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MedChemExpress
Encorafenib (links to external site)
Cat. No. HY-15605