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⫸STICKY⫷ Drawing random molecules v.2 doodling in class instead of taking notes

It's true that synthetic complexity does make a big difference in choosing classes to explore.

I'm keen to see if anyone spots that U-47700 can be modified, at no increased synthetic cost, to be x4 more potent or that viminol analogues are quite good targets since producing chiral secondary amine is VERY cheap so right away you are up to x15 M. Then, their is a route that while I wouldn't be too keen on, does reduce synthesis to 3 steps. It's just that it uses a rather nasty reagent.

It's datamining that I spend the most time on. Averaging 200 Reaxys searches a day for years does mean I've seen a lot of pathways and sometimes you find a telescoped synthetic pathway for a common medicine that can equally be applied elsewhere. That is why isophenidine can be made in 1 step @ RT using safe reagents - I found the trick in a sertraline patent.
 
Psilocin with the alcohol group replaced with biosteres.

4-SH-DMT

Shares charge. Sulfur is more nucleophillic and bigger, would still have to fit in 5HT2A receptor pocket. Metabolism will be different due to oxidation potential of sulfur. Likely smells quite bad.


4-NH2-DMT

Swapping the alcohol for an amine might change its pKa too much and interfere with its charge at physiological pH, making it not cross membranes well.
Both of these were chosen because they would maintain the H-bond donor/acceptor character of the alcohol in psilocin.

 
I don't think either will be orally active since their won't be the strong hydrogen-bonding between the phenolic -OH & tertiary amine. I would look at Nichols et al or even Isomer Design to see if they have been made. Synthesis would be interesting.
 
Skorpio said:
Psilocin with the alcohol group replaced with biosteres.

4-SH-DMT

Shares charge. Sulfur is more nucleophillic and bigger, would still have to fit in 5HT2A receptor pocket. Metabolism will be different due to oxidation potential of sulfur. Likely smells quite bad.


4-NH2-DMT

Swapping the alcohol for an amine might change its pKa too much and interfere with its charge at physiological pH, making it not cross membranes well.
Both of these were chosen because they would maintain the H-bond donor/acceptor character of the alcohol in psilocin.

Click to expand...

How do you post the pictures on here? Those are interesting chemicals btw!
 
Draw in ChemSketch (or whatever you use to draw structures), capture image (clip as needed) and use one of those 'free image upload' sites.
 
I love making chemicals I can sit there all day making them, but I just wish that I knew more about them, and chemistry in general. I'm a high school dropout, and the only info I got about this stuff is from searching about drugs on the internet. Lol 🤣
 
The Holy Quadruplty said:
There's a link to the chemical I created. I couldn't get it to upload on here. I really hope you can tell me what'd it would be called as it's an interesting chemical!
Click to expand...
I think the quora comment got it with: 4-dimethylamino,4-sulfanyloxy-1,1'-bipiperidine

However, I'm pretty sure it wouldn't be stable enough to exist. The thiol-oxygen linkage would be super unstable (like a peroxide)

Also the bipiperidine moiety looks awful close to some really carcinogenic things like biphenyls.
 
1-(1-naphthylmethyl)piperazine has been studied because of its ability to weaken the antibiotic resistance of bacteria, and I reckon it could be a stimulant similar to BZP. But that potentially carcinogenic naphthyl group is a problem in a compound that is likely to be needed in doses of hundreds of milligrams for a stimulant effect.

pubmed.ncbi.nlm.nih.gov

Effect of 1-(1-naphthylmethyl)-piperazine, a novel putative efflux pump inhibitor, on antimicrobial drug susceptibility in clinical isolates of Escherichia coli - PubMed

NMP is moderately active in reversing MDR in clinical isolates of E. coli and can partially restore fluoroquinolone susceptibility through inhibition of efflux pumps.
pubmed.ncbi.nlm.nih.gov pubmed.ncbi.nlm.nih.gov
 
The IUPAC name for the compound in the image is 4-(dimethylamino)[1,1'-bipiperidine]-4-OS-thioperoxol.

The thioperoxol isn't going to be very stable, or compatible with water.
 
Fertile said:
The IUPAC name for the compound in the image is 4-(dimethylamino)[1,1'-bipiperidine]-4-OS-thioperoxol.

The thioperoxol isn't going to be very stable, or compatible with water.
Click to expand...
Are you talking about mine? Also can you name another one for me, or does it take too much work? I was was also wondering if you can name it like the type of names for example cuz idk what of name idk what it's called but like the type of name like Alprazolam is to Xanax, Clonazepam is to Klonopin, Buprenorphine is to Subutex, and so on. That type of name I'm talking about if you know what I mean. Yes I wanted the IUPAC name as well I'm just wondering if you can come up with what that one would be called too, or not?
 
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Also how is it possible for me to create a chemical, and say I'm the official creater of it? Can I create a molecule on like swiss that has very high probabilities for the right receptors, and be the real creater of it, or would I have to make it like ina lab or something like that or be a like famous chemist?
Fertile said:
The IUPAC name for the compound in the image is 4-(dimethylamino)[1,1'-bipiperidine]-4-OS-thioperoxol.

The thioperoxol isn't going to be very stable, or compatible with water.
Click to expand...
 
The IUPAC names of all of those are on their Wiki page.

Drug design used to be based on intelligent design and identification of QSAR. You can learn how to do that if you have 5-6 years spare. You need ChemOffice (or similar) to model overlays properly. There MAY be free UNIX alternatives. A lot of universities wrote their own software. FREE is a good price, so look into it.

These days high throughput screening is used in tandem with in siloco modelling. It seems an expensive option to me and isn't practical for a single person. I have often wondered WHO takes credit under such a system.
 
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