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jaktinib   Click here for help

GtoPdb Ligand ID: 14393

Synonyms: momelotinib-3,3,5,5-d4 | Zepuping® (China)
Approved drug
jaktinib is an approved drug
Compound class: Synthetic organic
Comment: Jaktinib is a deuterated analogue of momelotinib. It has also been called gecacitinib [2]. The compound behaves as a dual Janus kinase/ACVR1 inhibitor.
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 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 102.11
Molecular weight 414.46
XLogP -0.44
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 C1=C(C=CC(=C1)C(=O)NCC#N)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4C([2H])([2H])COCC4([2H])[2H]
Isomeric SMILES [2H]C1(COCC(N1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N)([2H])[2H])[2H]
InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)/i13D2,14D2
InChI Key ZVHNDZWQTBEVRY-RYIWKTDQSA-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 NMPA (2025)
IUPAC Name Click here for help
N-(cyanomethyl)-4-[2-[4-(3,3,5,5-tetradeuteriomorpholin-4-yl)anilino]pyrimidin-4-yl]benzamide
Synonyms Click here for help
momelotinib-3,3,5,5-d4 | Zepuping® (China)
Database Links Click here for help
CAS Registry No. 1619927-66-0 (source: PubChem)
GtoPdb PubChem SID 523352185
PubChem CID 76853606
Search Google for chemical match using the InChIKey ZVHNDZWQTBEVRY-RYIWKTDQSA-N
Search Google for chemicals with the same backbone ZVHNDZWQTBEVRY
UniChem Compound Search for chemical match using the InChIKey ZVHNDZWQTBEVRY-RYIWKTDQSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZVHNDZWQTBEVRY-RYIWKTDQSA-N