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ocipumaltib   Click here for help

GtoPdb Ligand ID: 14050

Synonyms: compound A [WO2023149450A1] | CTX-177 | CTX177
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: The chemical structure for ocipumaltib was included in WHO INN proposed list 133 (10th July 2025). It is one of the compounds claimed as MALT1 paracaspase inhibitors in patent WO2023149450A1 [1], making this likely to be the INN for Chordia Therapeutics' clinical lead CTX-177. MALT1 is a therapeutic target for the treatment of lymphomas in which the protein is aberrantly activated.
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 2
Rotatable bonds 8
Topological polar surface area 115.4
Molecular weight 492.84
XLogP 1.86
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 C[C@@H](C1=C(C=NC2=CC=C(Cl)N=C21)NC(=O)NC3=CN=C(C(=C3)C(F)(F)F)N4N=CC=N4)OC
Isomeric SMILES ClC=1N=C2C(=C(C=NC2=CC1)NC(=O)NC=3C=NC(=C(C3)C(F)(F)F)N4N=CC=N4)[C@H](C)OC
InChI InChI=1S/C20H16ClF3N8O2/c1-10(34-2)16-14(9-25-13-3-4-15(21)31-17(13)16)30-19(33)29-11-7-12(20(22,23)24)18(26-8-11)32-27-5-6-28-32/h3-10H,1-2H3,(H2,29,30,33)/t10-/m0/s1
InChI Key MKYDKGUTYKFCHS-JTQLQIEISA-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/)
References
1. Ozaki R, Fujikawa R, Ono K, Morishita D, Sato Y, Mizutani A. (2023)
Cancer treatment agent including malt1 inhibiting drug as active ingredient.
Patent number: WO2023149450A1. Assignee: Ono Pharmaceutical Co., Ltd., Chordia Therapeutics Co., Ltd.. Priority date: 01/02/2023. Publication date: 10/08/2023.