ZINClick

ZINClick provides a virtual combinatorial database of 1,4-disubstituted-1,2,3-triazoles encompassing over 16 million unique compounds (molecular weight < 1000 Da) to support exploration of click-chemistry chemical space and identification of synthesizable, novel compounds.

Key Features:

• Extensive Database: Contains over 16 million unique 1,4-disubstituted-1,2,3-triazoles derived from a systematic exploration of click-chemical space involving the triazole ring.
• Molecular Property Constraint: Compounds are constrained to molecular weights under 1000 Daltons.
• Synthesizability: Compounds are characterized as achievable within three synthetic steps starting from commercially available alkynes and azides.
• Novelty and Patentability Potential: Library entries are characterized for novelty, making many compounds candidates for patentability.
• Literature-Curated Building Blocks: Compound generation is based on literature-reported alkynes and azides that are synthesizable within a limited number of steps from commercially available materials.
• Regular Updates: The database is maintained with ongoing updates to reflect additions to click-chemistry chemical space.

Scientific Applications:

• Chemical Space Exploration: Enables systematic exploration of 1,4-disubstituted-1,2,3-triazole chemical space relevant to medicinal chemistry and drug discovery.
• Lead Identification: Supports identification and prioritization of novel therapeutic candidates based on synthesizability and novelty.
• Structure–Activity Relationship (SAR) Studies: Facilitates SAR investigations to guide lead optimization efforts.
• Synthetic Planning and Experimental Validation: Informs synthetic planning and experimental validation by emphasizing compounds accessible from commercially available alkynes and azides.

Methodology:

The creation of ZINClick involved an extensive review of literature-reported alkynes and azides that are synthesizable within a limited number of steps from commercially available materials.