Pharmacology How to Search for References to a Structure (and related structures)

[AlsoTapered]

CC(NC)Cc1ccc2OCOc2c1

Above is the SMILES definition of MDMA. Copy it.

PubChem

PubChem is the world's largest collection of freely accessible chemical information. Search chemicals by name, molecular formula, structure, and other identifiers. Find chemical and physical properties, biological activities, safety and toxicity information, patents, literature citations and more.

pubchem.ncbi.nlm.nih.gov

Paste the SMILES definition into PubChem

PubChem

PubChem is the world's largest collection of freely accessible chemical information. Search chemicals by name, molecular formula, structure, and other identifiers. Find chemical and physical properties, biological activities, safety and toxicity information, patents, literature citations and more.

pubchem.ncbi.nlm.nih.gov

You will notes that not only does it recognize the structure but it also finds >1000 similar structures and >1000 substructures

<click> on image

You now have access to all of the physical and chemical properties of the compound including NMR & GC-MS data. There are over 2 dozen references & a link to the appropriate patent.

I only used MDMA as an example, but it will work for ANY drug and using 'similar compounds' see how researchers worked on defining the QSAR.

It's that simple - ANYONE now has as much data as any medicinal chemist...