I Like to Draw Pictures of Random Molecules

[Gaffy]

@sekio, I'm asking you the permission to post the two molecules I posted in Dresden's thread, to discuss the stp results where the chloro one has HERG but not the fluro one according to STP, and because I think these chems deserve to be posted here, or else I'll feel like this tread is dying

 

[Gaffy]

Check them results Methylphenidate alternate?

 

[klfiend]

SwissTargetPrediction

swisstargetprediction.ch

idk if I drew this right but ketamine without the ketone, or double bonded oxygen. 2-chloro-pcm?

SwissTargetPrediction

swisstargetprediction.ch

2-chloro-pce?

 

[Gaffy]

SwissTargetPrediction

swisstargetprediction.ch

idk if I drew this right but ketamine without the ketone, or double bonded oxygen. 2-chloro-pcm?

SwissTargetPrediction

swisstargetprediction.ch

2-chloro-pce?

You should go for ketone when there are substitutions on the 2' position

If you want legal ketamine, this is the closest you'll get to

SwissTargetPrediction

swisstargetprediction.ch

 

[sekio]

Is that what caused me to be unable to drink for 24h, let alone eat, after getting my wisdom teeth removed?

I don't think these are used in dentistry. Usually it's lidocaine and epinephrine, or maybe procaine used as anesthetics. But the more likely explanation is just inflammation from the trauma of a major dental surgery. I know when I had my wisdom teeth out the swelling and pain were very intense. They only gave me ketorolac too, which wasn't enough, let's just say....

You should go for ketone when there are substitutions on the 2' position

reasoning? the ketone is not required for activity, if anything it reduces the potency somewhat and shortens the half life, PCE has similar half life to PCP (super long) but methoxetamine and ketamine have much shorter ones
"desoxy ketamine" should indeed be active, probably less than 2-Cl-PCE though.

I'm asking you the permission to post the two molecules I posted in Dresden's thread, to discuss the stp results where the chloro one has HERG but not the fluro one according to STP, and because I think these chems deserve to be posted here, or else I'll feel like this tread is dying

post all the molecules you want. Just maybe don't focus on the STP results. Pretend you're a pharmacologist in 1985 and use your brain for once.
actually, fun fact, STP can tell you what *known active* molecules are the closest to your query, click the numbers under "Known Actives"

triple reuptake inhibitor, US-2008261967-A1

pKi SERT 9.50 NET 8.40 DAT 7.90 -- ref

 

[Gaffy]

I came up with this one (before sekio posted his analogue^^) by using my brain, of course STP helps to insure it's at least active.. And it overlays troparil just fine, as well as another drug that I saw on wikipedia, which I did reinvent myself, with a simple piperidine ring and a carbomethoxy instead of the ethyl, the one on wikipedia comes with a 4-Chloro sub. Now when I invented Blaezocaine (using my head) I then realised the pyrroline could be added to the N-Moeity as it overlays just fine. All with my brain The fun thing is it can be named Fluoro-Ephedrone or Fluoro-Ephylone, as in 4-Fluoro-7-Ethyl-8PHenYLOctahydroiNdolizinE 4-Fluoro-7-Ethyl-8PHEnyloctahyDROindoliziNE.
But I prefer to name it FLUORO-EPHOZINE

 

[sekio]

STP helps to insure it's at least active.

If I meet you in person I'm going to bonk you on the head with a rolled up newspaper. STP IS NOT AN ACCURATE PREDICTOR OF DRUG ACTIVITY. All it does is compare structures with known active compounds, there is no docking simulation of any sort done.

. And it overlays troparil just fine,

How are you overlaying the structures? The only way that makes any sense is by comparing 3D structures (preferably in the active binding conformation, failing that, in energy minimized conformation). "Overlaying" 2d structures doesn't work too well because in reality, most molecules are not perfectly flat and planar.

as it overlays just fine

There's 3 chiral centres there, so 8 total isomers. Just something to consider. Cocaine has the same issue - of the 8 possible isomers only one is an effective stimulant.
Here's a test for you:
easy q: where are the 3 chiral centres?
harder q: which do you think is the active conformation?

Fluoro-Ephedrone or Fluoro-Ephylone

Given that "fluoro-ephedrone" already refers to 4-fluoromethcathinone, and likewise "ephylone" already refers to N-ethylpentedrone, I don't think those are good names.
The IUPAC is actually 7-ethyl-8-(4-fluorophenyl)octahydroindolizine btw - the (4-fluoro) goes on the phenyl ring, not on the 4-position of the indolizine ring )which happens to be the N).

 

[Gaffy]

Thanks for the answer, the thing is I can't seem o understand your questions.. R-S most active? If you could explain it I'll learn from it, please?

 

[Gaffy]

Tnks

 

[Ketamania]

I don't know much about chemistry yet, middle way through college but here's my drawing. The two main peptides responsible for the high users feel from Kambo sticks. The experience is described as opiate like.

 

[Rectify]

Dopaminergic cannabinoid, shares androgen and estrogen liability. Should be euphoric.

SwissTargetPrediction

swisstargetprediction.ch

Now let'd take the above and make it a bit more expensive, to get pretty much similar effects.. As of yet, a gold holding dopamine agonist etc etc

I don't mean to be negative, but these two molecules do not look promising.

 

[Gaffy]

I don't mean to be negative, but these two molecules do not look promising.

No they aren't

 

[sekio]

here's my drawing.

I like the froggy. Just one little nitpick, the hashed bonds you draw should take the same shape as the wedges, and they should not have a gap at the end

The other way you can draw those bonds is as an unfilled version of the wedge bond, like this:

The experience is described as opiate like.

From what i've read it is anything but opioid like. I think Hamilton Morris did an episode where he took sapo, let's just say there was not a lot of blissful nodding off.

Thanks for the answer, the thing is I can't seem o understand your questions.. R-S most active? If you could explain it I'll learn from it, please?

What don't you understand? These aren't too difficult to answer I don't think.
Question 1, Are you "overlaying" structures by making 3D models of them, or are you "overlaying" the 2D skeletal drawings?
Question 2. Can you point out which carbon atoms are chiral centers on your indolizine? A chiral center is a carbon atom that has 4 different groups bonded to it.

(answer to question 2)

NSFW:

Chiral centers are marked: there are 3 sites - carbons 7, 8, and 8a

 

[Gaffy]

I like the froggy. Just one little nitpick, the hashed bonds you draw should take the same shape as the wedges, and they should not have a gap at the end

The other way you can draw those bonds is as an unfilled version of the wedge bond, like this:

From what i've read it is anything but opioid like. I think Hamilton Morris did an episode where he took sapo, let's just say there was not a lot of blissful nodding off.


What don't you understand? These aren't too difficult to answer I don't think.
Question 1, Are you "overlaying" structures by making 3D models of them, or are you "overlaying" the 2D skeletal drawings?
Question 2. Can you point out which carbon atoms are chiral centers on your indolizine? A chiral center is a carbon atom that has 4 different groups bonded to it.

(answer to question 2)

NSFW:

Chiral centers are marked: there are 3 sites - carbons 7, 8, and 8a

Ît overlays troparil by the piperidine and tropane nd phenyl position in 2d

 

[sekio]

See, the thing is, the 2D structural drawings we use to depict molecular structures aren't actually accurate at representing the true 3D shape of the compounds in question.
If you want to determine similarity, the way to do that is by building 3D molecular models of the compounds, and comparing those instead.

 

[Ketamania]

I like the froggy. Just one little nitpick, the hashed bonds you draw should take the same shape as the wedges, and they should not have a gap at the end

The other way you can draw those bonds is as an unfilled version of the wedge bond, like this:

From what i've read it is anything but opioid like. I think Hamilton Morris did an episode where he took sapo, let's just say there was not a lot of blissful nodding off.

yeah I actually watched that episode! I like Hamilton's episodes. Yeah it doesn't look to pleasant. But I'm a connoisseur.. haha. Thank you for pointing out what I could do better (I haven't taken orgo yet...).

 

[sekio]

(I haven't taken orgo yet...).

That's OK, neither have I. (seriously)

But I'm a connoisseur.. haha.

I'm a connoisseur of nicely drawn structures I have to say, you have better penmanship than some of my former coworkers...

 

[Gaffy]

I made a little drawing to represent the overlaying, but I can't seem to find a way to upload the image , so here's the link:https://i.ibb.co/1QV2cb6/Exif-JPEG-420.jpg

 

[Gaffy]

This one has a good D1 activity when balanced with the rest of the analogues. It has more serotonin receptor activity aswell.. Legal MDMA??

 

[Nagelfar]

↑Somebody probably has done this. It's a Demerol–phencyclidine intermediate.