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socrodeucitinib   Click here for help

GtoPdb Ligand ID: 14067

Synonyms: compound 1 [WO2022017494]
Compound class: Synthetic organic
Comment: Socrodeucitinib is the INN for a (deuterated) Janus kinase inhibitor with anti-inflammatory potential (included in WHO INN proposed list 133, 10th July 2025). The structure is claimed as compound 1 in patent WO2022017494A1 (Hansoh Biopharmaceutical), and is proposed as a TYK2 inhibitor [1]. Hansoh have TYK2 inhibitor HS-10374 in phase 2 and 3 clinical trials for psoriatic arthritis and psoriasis, but we are unable to confirm a name-to-structure match at this time (July 2025).
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 11
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 132.14
Molecular weight 448.48
XLogP 1.92
No. Lipinski's rules broken 1

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 C([2H])([2H])([2H])NC(=O)C1=C(C=C(NC(=O)C2CC2)N=N1)NC3=C(C(=CC=C3)C4=NN(C=N4)C5CC5)OC
Isomeric SMILES [2H]C([2H])([2H])NC(=O)C1=NN=C(C=C1NC2=CC=CC(=C2OC)C3=NN(C=N3)C4CC4)NC(=O)C5CC5
InChI InChI=1S/C22H24N8O3/c1-23-22(32)18-16(10-17(27-28-18)26-21(31)12-6-7-12)25-15-5-3-4-14(19(15)33-2)20-24-11-30(29-20)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H,23,32)(H2,25,26,27,31)/i1D3
InChI Key ZERZXBOGPOPJMF-FIBGUPNXSA-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/)

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Targets
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