reproxalap   Click here for help

GtoPdb Ligand ID: 10613

Synonyms: ADX-102 | ADX102 | example 5 [WO2018039197A1] | NS-2 | NS2 [1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Reproxalap is a novel small molecule that acts as a molecular trap for pro-inflammatory Reactive Aldehyde Species (RASP) that was developed by Aldeyra Therapeutics. Reproxalap (as example 5; NS2) and its uses are claimed in Aldeyra patent WO2018039197A1 [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 59.14
Molecular weight 236.07
XLogP 2.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc2c(c1)cc(c(n2)C(O)(C)C)N
Isomeric SMILES Clc1ccc2c(c1)cc(c(n2)C(O)(C)C)N
InChI InChI=1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3
InChI Key GUHFUVLKYSQIOQ-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel