tunlametinib   Click here for help

GtoPdb Ligand ID: 11675

Synonyms: Example 9 [WO2013107283A1] | HL-085 | HL085 | Kolupin® (China)
Approved drug
tunlametinib is an approved drug (China (2024))
Compound class: Synthetic organic
Comment: We obtained the chemical structure for tunlametinib from WHO Proposed list 125 (July 2021). This mapped to PubChem CID 71621329. The chemical structure is claimed in Tianjin Binjiang Pharma's patent WO2013107283A1 for activity as a mitogen-activated protein kinase kinase (MEK) inhibitor with potential to treat cancers and inflammation [4]. The name-to-structure was confirmed by published disclosure in September 2023 [2], and MMOA was reported as a MEK1/2 inhibitor..

tunlametinib 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 4
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 111.72
Molecular weight 490.96
XLogP 3.82
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 OCCONC(=O)c1cc2scnc2c(c1Nc1ccc(cc1F)I)F
Isomeric SMILES Fc1c(c(cc2c1ncs2)C(=O)NOCCO)Nc1c(cc(cc1)I)F
InChI InChI=1S/C16H12F2IN3O3S/c17-10-5-8(19)1-2-11(10)21-14-9(16(24)22-25-4-3-23)6-12-15(13(14)18)20-7-26-12/h1-2,5-7,21,23H,3-4H2,(H,22,24)
InChI Key UFZJUVFSSINETF-UHFFFAOYSA-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. China (2024)
IUPAC Name Click here for help
4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide
International Nonproprietary Names Click here for help
INN number INN
11753 tunlametinib
Synonyms Click here for help
Example 9 [WO2013107283A1] | HL-085 | HL085 | Kolupin® (China)
Database Links Click here for help
CAS Registry No. 1801756-06-8 (source: WHO INN record)
GtoPdb PubChem SID 442878701
PubChem CID 71621329
Search Google for chemical match using the InChIKey UFZJUVFSSINETF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UFZJUVFSSINETF
Search PubMed clinical trials tunlametinib
Search PubMed titles tunlametinib
Search PubMed titles/abstracts tunlametinib
UniChem Compound Search for chemical match using the InChIKey UFZJUVFSSINETF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UFZJUVFSSINETF-UHFFFAOYSA-N

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MedChemExpress
Tunlametinib (links to external site)
Cat. No. HY-132844