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envudeucitinib   Click here for help

GtoPdb Ligand ID: 13205

Compound class: Synthetic organic
Comment: The chemical structure for envudeucitinib was obtained from proposed INN list 130 (Feb. 2024), in which the compound is described as a Janus kinase inhibitor with anti-inflammatory potential.
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 2
Rotatable bonds 9
Topological polar surface area 107.75
Molecular weight 420.47
XLogP 1.02
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([2H])([2H])([2H])CC(=O)C1=C(C=C(N=C1)NC(=O)C2CC2)NC3=C(C(=CC=C3)C4=NN(C([2H])([2H])[2H])C=N4)OC
Isomeric SMILES [2H]C([2H])([2H])CC(=O)C1=CN=C(NC(=O)C2CC2)C=C1NC3=CC=CC(C4=NN(C=N4)C([2H])([2H])[2H])=C3OC
InChI InChI=1S/C22H24N6O3/c1-4-18(29)15-11-23-19(26-22(30)13-8-9-13)10-17(15)25-16-7-5-6-14(20(16)31-3)21-24-12-28(2)27-21/h5-7,10-13H,4,8-9H2,1-3H3,(H2,23,25,26,30)/i1D3,2D3
InChI Key FKCATCQHVCOBCX-WFGJKAKNSA-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
N-[4-[2-methoxy-3-[1-(trideuteriomethyl)-1,2,4-triazol-3-yl]anilino]-5-(3,3,3-trideuteriopropanoyl)pyridin-2-yl]cyclopropanecarboxamide
International Nonproprietary Names Click here for help
INN number INN
12803 envudeucitinib
Database Links Click here for help
CAS Registry No. 2417135-66-9 (source: WHO INN record)
GtoPdb PubChem SID 491299987
PubChem CID 158715582
Search Google for chemical match using the InChIKey FKCATCQHVCOBCX-WFGJKAKNSA-N
Search Google for chemicals with the same backbone FKCATCQHVCOBCX
Search PubMed clinical trials envudeucitinib
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Search PubMed titles/abstracts envudeucitinib
UniChem Compound Search for chemical match using the InChIKey FKCATCQHVCOBCX-WFGJKAKNSA-N
UniChem Connectivity Search for chemical match using the InChIKey FKCATCQHVCOBCX-WFGJKAKNSA-N