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 CDK toolkit. 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
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.

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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

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Similar Ligands Click here for help
deucravacitinib
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Targets
Janus kinase 1; bone morphogenetic protein receptor type 2; tyrosine kinase 2
BMS-986202
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Targets
tyrosine kinase 2