LYS006   Click here for help

GtoPdb Ligand ID: 11205

Synonyms: LYS-006
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: LYS006 is one of the chemical structures claimed in a Novartis patent as inhibitors of leukotriene A4 hydrolase (LTA4H) [1]. Both the (R) and (S) stereoisomers are claimed (examples 3 and 29 respectively). Both isomers have similar inhibitory potency in vitro. The (3S)-enantiomer was disclosed as LYS006 in 2021 [2], and at that point we modified our record to reflect this updated information. LYS006 is being developed for immunomodulatory action that can be applied to acute and chronic inflammation and autoinflammatory disorders.
Click here for help

Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

✖

View interactive charts of activity data across species
2D Structure
Click here for help

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.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

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.

✖
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 129.04
Molecular weight 392.08
XLogP 2.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help

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.

✖
Canonical SMILES N[C@H](Cn1nnc(n1)c1ccc(cc1)Oc1ncc(cc1F)Cl)CC(=O)O
Isomeric SMILES N[C@H](Cn1nnc(n1)c1ccc(cc1)Oc1ncc(cc1F)Cl)CC(=O)O
InChI InChI=1S/C16H14ClFN6O3/c17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h1-5,7,11H,6,8,19H2,(H,25,26)/t11-/m0/s1
InChI Key ZEGMEJVULDALSH-NSHDSACASA-N
No information available.
Summary of Clinical Use Click here for help
LYS006 has progressed to clinical evaluation in inflammatory and fibrotic conditions.
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT04074590 Study of Efficacy, Safety, and Tolerability of LYS006, in Patients With Mild to Moderate Ulcerative Colitis Phase 2 Interventional Novartis
NCT03827798 Study of Efficacy and Safety of Investigational Treatments in Patients With Moderate to Severe Hidradenitis Suppurativa Phase 2 Interventional Novartis
NCT04147195 Study of Various Treatments in Non-alcoholic Fatty Liver Disease (NAFLD) Patients Who Have Aspects of Non-alcoholic Steatohepatitis (NASH) Phase 2 Interventional Novartis
NCT03497897 Study to Assess the Efficacy and Safety of LYS006 in Patients With Moderate to Severe Inflammatory Acne Phase 2 Interventional Novartis