ELX-02   Click here for help

GtoPdb Ligand ID: 10944

Synonyms: CS-0095334 | ELX-02 (disulfate) | HY-114231B
Compound class: Synthetic organic
Comment: ELX-02 is a compound designed to restore CFTR function in people with CF who have nonsense mutations. Nonsense mutations (also known as “x” or “stop” mutations) in the CFTR gene cause the production of CFTR protein to stop prematurely. ELX-02 is intended allow lung cells to override these premature stop signals and make full-length, functional CFTR protein.
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 14
Hydrogen bond donors 10
Rotatable bonds 6
Topological polar surface area 262.38
Molecular weight 482.26
XLogP -3.89
No. Lipinski's rules broken 2
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 N[C@H]1C[C@@H](N)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H]([C@H](O)C)[C@H]([C@@H]([C@H]1N)O)O)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)[C@@H](N)C)O
Isomeric SMILES N[C@H]1C[C@@H](N)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H]([C@H](O)C)[C@H]([C@@H]([C@H]1N)O)O)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)[C@@H](N)C)O
InChI InChI=1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/t4-,5+,6+,7-,8+,9-,10+,11-,12-,13+,14+,15+,16+,17+,18+,19-/m0/s1
InChI Key KJBRSTPUILEBDR-DBMIJKFDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
International Nonproprietary Names Click here for help
INN number INN
11214 exaluren
Synonyms Click here for help
CS-0095334 | ELX-02 (disulfate) | HY-114231B
Database Links Click here for help
CAS Registry No. 1375073-93-0
ChEMBL Ligand CHEMBL2220482
DrugBank Ligand DB15080
GtoPdb PubChem SID 405560385
PubChem CID 71461382
Search Google for chemical match using the InChIKey KJBRSTPUILEBDR-DBMIJKFDSA-N
Search Google for chemicals with the same backbone KJBRSTPUILEBDR
Search PubMed clinical trials exaluren
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Search PubMed titles/abstracts exaluren
UniChem Compound Search for chemical match using the InChIKey KJBRSTPUILEBDR-DBMIJKFDSA-N
UniChem Connectivity Search for chemical match using the InChIKey KJBRSTPUILEBDR-DBMIJKFDSA-N