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mosperafenib   Click here for help

GtoPdb Ligand ID: 13500

Synonyms: Example 7 [WO2021116050] | RG-6344 | RG6344
Compound class: Synthetic organic
Comment: The chemical structure for mosperafenib was obtained from WHO proposed INN list 131 (August 2024). The INN entry records mosperafenib as a B-Raf (BRAF) inhibitor with antineoplastic potential. Mosperafenib is one of the structures claimed in Hoffman La Roche patent WO2021116050A1 [1]. Information from Roche online development portfilio confirms that mosperafenib is the INN for their lead BRAFV600E inhibitor RG6344.
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species

mosperafenib 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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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 9
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 123.48
Molecular weight 461.44
XLogP 0.34
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 CN1C=NC2=C(C=C(C=C2)OC3=C(C#N)C(=CC=C3F)NS(=O)(=O)N4CC[C@H](C4)F)C1=O
Isomeric SMILES CN1C=NC2=C(C1=O)C=C(C=C2)OC3=C(C=CC(=C3C#N)NS(=O)(=O)N4CC[C@H](C4)F)F
InChI InChI=1S/C20H17F2N5O4S/c1-26-11-24-17-4-2-13(8-14(17)20(26)28)31-19-15(9-23)18(5-3-16(19)22)25-32(29,30)27-7-6-12(21)10-27/h2-5,8,11-12,25H,6-7,10H2,1H3/t12-/m1/s1
InChI Key ZUXPFTYMSHPRQX-GFCCVEGCSA-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
IUPAC Name Click here for help
(3R)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
International Nonproprietary Names Click here for help
INN number INN
13239 mosperafenib
Synonyms Click here for help
Example 7 [WO2021116050] | RG-6344 | RG6344
Database Links Click here for help
GtoPdb PubChem SID 500839910
PubChem CID 156473463
Search Google for chemical match using the InChIKey ZUXPFTYMSHPRQX-GFCCVEGCSA-N
Search Google for chemicals with the same backbone ZUXPFTYMSHPRQX
Search PubMed clinical trials mosperafenib
Search PubMed titles mosperafenib
Search PubMed titles/abstracts mosperafenib
UniChem Compound Search for chemical match using the InChIKey ZUXPFTYMSHPRQX-GFCCVEGCSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZUXPFTYMSHPRQX-GFCCVEGCSA-N

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MedChemExpress
B-Raf IN 2 (links to external site)
Cat. No. HY-145120