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20th January 2014 @ 22:28

In this post, how to conduct a search for the commercial availability of a series of similar compounds is exemplified by the search for molecules relevant to series four.

Following Mat Todd’s condensation of the MMV amide spreadsheet into an easy-to-read wiki entry, I have conducted an amine availability search to assist in the selection of five affordable amines to be used in the synthesis of some series four compounds. We will probably choose five new amines and one from the existing library so we can verify the potency results.

Based upon the data already collected for this small library, it seems that high potency requires the inclusion of halogens on the amide substituent and an acyclic amine.

 

Searches were carried out in the following manner:

1. The chemical search engine, eMolecules was used.

2. I began the search with one of the amines from the library, MMV670944, which had promising potency.

MMV670944.PNG

3. This molecule was drawn into eMolecules and an ‘Exact Structure Search’ conducted.

amine_1.png

4. From the results page it was then possible to check the availability and price of the compound by clicking on the ‘Supplier’s ID’ links. Supplier availability and pricing for possibly amines is summerised below.

amine_2.PNG

5. Once the suppliers had been searched, I clicked back to the eMolecules search page. I then conducted a ‘Similiarity Search’ on the same amine. The ‘Similarity Search’ tool proved more useful than the ‘Substructure Search’ function.

amine_3.PNG

6. This yielded a results page showing the suppliers of similar molecules which appear in order of decreasing similarity.

amine_4.PNG

7. Following this, ‘Similarity Searches’ for the following high-potency amides, was conducted.

Amines used for similarity search.png

8. From the resulting searches, amines of interest were selected based on the following criteria.

The amines were:

- not prohibitively expensive

- halogenated

- acyclic (however, in the MMV library there was only one example of a cyclic amide which was also halogenated, so this combination could require further attention)

              

Prices of selected amines from the MMV library:

From MMV library ACS.png


Prices of possible new amines:

Possible amines to try ACS.png

Linked Posts
Attached Files
MMV670944.PNG
amine_1.png
amine_2.PNG
amine_3.PNG
amine_4.PNG
Amines used for similarity search.png
From MMV library ACS.png
Possible amines to try ACS.png