ilunocitinib   Click here for help

GtoPdb Ligand ID: 11670

Synonyms: LY-3411067 | LY3411067
Compound class: Synthetic organic
Comment: The chemical structure for ilunocitinib was obtained from WHO Proposed list 125. This mapped to PubChem CID 44231134. Ilunocitinib appears to be an oral JAK inhibitor that is intended for veterinary use, and which is being developed by Elanco Animal Health as a therapeutic for inflammatory skin conditions.

ilunocitinib is commercially available from our sponsors

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 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 128.94
Molecular weight 383.12
XLogP 0.37
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 N#CCC1(CN(C1)S(=O)(=O)C1CC1)n1ncc(c1)c1ncnc2c1cc[nH]2
Isomeric SMILES C1CC1S(=O)(=O)N1CC(C1)(CC#N)n1cc(cn1)c1c2cc[nH]c2ncn1
InChI InChI=1S/C17H17N7O2S/c18-5-4-17(9-23(10-17)27(25,26)13-1-2-13)24-8-12(7-22-24)15-14-3-6-19-16(14)21-11-20-15/h3,6-8,11,13H,1-2,4,9-10H2,(H,19,20,21)
InChI Key RVOUEXFKIYNODQ-UHFFFAOYSA-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
2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
International Nonproprietary Names Click here for help
INN number INN
11894 ilunocitinib
Synonyms Click here for help
LY-3411067 | LY3411067
Database Links Click here for help
CAS Registry No. 1187594-14-4 (source: WHO INN record)
GtoPdb PubChem SID 442878696
PubChem CID 44231134
Search Google for chemical match using the InChIKey RVOUEXFKIYNODQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RVOUEXFKIYNODQ
Search PubMed clinical trials ilunocitinib
Search PubMed titles ilunocitinib
Search PubMed titles/abstracts ilunocitinib
UniChem Compound Search for chemical match using the InChIKey RVOUEXFKIYNODQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RVOUEXFKIYNODQ-UHFFFAOYSA-N

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MedChemExpress
Ilunocitinib (links to external site)
Cat. No. HY-132819