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⫸STICKY⫷ I Like to Draw Pictures of Random Molecules

raio

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can anyone familiar with arylcyclohexamines weigh in on these things i drew up, especially the attempt to bypass ketamine’s bad metabolites.

i was hoping maybe that scheme would work towards other things like mxe etc.

but what about 2,3 substitutions where halogen is at 2 and oh at 3.

nitrile in place of nitrile at 2

and A) benzofurans/thiobenzofurans

B) 1,2-benzisoxazole/1,2-benzisothiazole

hydroxide, halogen or nitrile on points ( 2 or 3 position relative A, 3 position relative to B)

thiocyanate is something else i wonder about because maybe it reacts in receptor or stays protected intact and has effectively electronic effects ?

please share wisdom so i can understand more clearly.

thanks

what is a better site to use for structure pictures ?
 
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raio

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when i enter them into iSpartan, the orientation shifts around (not just the isomer) and even though that program isn’t really known as accurate (can’t run a “real” calculation in it)
i like to use it as one look at it

mo-cubed in android can give another look.

i hope to get a real molecular simulator; and molview isn’t realistic, it only gives data like CID# CAS#, SMILES etc, and a linkable model that shows the idea

but




i just guess that a lot is physical orientation and the other part is quantum electrical features


i’m a novice but need guidance in clearing up my hypothetical dream/imagine/brainstorm/research vision
 

raio

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i gather that OH is best at 3 for effects, OMe is mixed and active but then why not try for a dihydrofuran using that approach, if it isn’t a drug and prodrug to the OH and an overlap of effects ? and then maybe shifting(?) aromaticity and making it a bit larger in area with an aromatic benzofuran, would give a modified result for a “2” halogen or a “3” OH or OMe (or Methyl, whatever though idk) (CN ?) with the calcogen at the appropriate area to simulate a 2 or 3 (phenyl) positioned atom with modified electronic effect. mo-cubed always showed a positive electrostatic potential in Sulphur when using the “quantum calculations” in thio-dibenzofurans, especially so when they were aromatic thiobenzofurans . i tried to see how to modify 2-TOX and 5-TOX in shulgin’s p.i.h.k.a.l . i could run calculations on anything at or under 50 atoms.

so i wonder if that would be effective here. the effects of thiofuran in Tiletamine are heavy dissociative; but in the methamphetamine version; it isn’t; so i’m wondering that a thiobenzofuran with the 1-S at what would be 2-Phenyl; would not be like Tiletamine

and then maybe the potency and psychoactive effect could be increased by a “3-phenyl” attempt at something like OH, OMe, Halogen, Nitrile ? at the 2 or 3 thiobenzofuran position ?


my investigatory logic needs experiential real world feedback to see clearer


edit; also i was wondering about this compound being trialed, or the OMe, Cl version

5-OH-Tiletamine

and the same with this

4-OH-Tiletamine

and lastly i guess...... 😕..........

Isothiazole of Tiletamine (doesn’t look great on iSpartan ? idk)

Thiazole (N at 3 where 1 is methamine ligand and group OR if tou number it as a thiozole https://en.m.wikipedia.org/wiki/Thiazole then the S is one, the branch of ligand is at 5 and the N is at 3) (looks ok on iSpartan; where are the papers on this stuff, people must have looked into this sometime on the cutting floor,!wtf)




Tiletamine seems like crap but i really don’t know personally i’m just wondering how tinkering affects the molecules and effects at the target

thanks
 
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raio

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also on my mind today; because p.i.h.k.a.l entry seems to shiw MMDA-3b is unique; and so are the 2/5-TOM 2/5-TOET;
some attemps to make them more active or altered in effect.......
swipe past MMDA-3b structure to 3D model and then succesive model comparisons ending with structure list photo

 
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raio

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is there anywhere i can get more help with structure design ?;

i know a certain place made of a good deal of academic paper , i dunno, maybe wood and stuff; but it’s not as active as i require. there doesn’t seem to be much investigational compound research/discovery as there was in the progenitor that i was too “young”/unaware-and-less-knowledgeable to be a part of.


@sekio you know what i mean right ?

can you DM me ?
 

izo

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YXO-15 like compounds have been made without the ketone and ring substitution. there is a patent by parke davis.
 
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izo

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2-(2,5-dimethylpyrrolidin-1-yl)-1-phenylpentan-1-one

could be toxic due to inhibited metabolism of the pyrrolidine ring, here you find the usual way it gets broken down by the body:

 

polymath

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The sedative antihistamine cinnarizine (image) is said to bind to mu opioid receptor with a Ki of 922.0 nM, according to the ChEMBL database. Making it more fentanyl-like by replacing that N-(3-phenylallyl) group with an N-(2-phenylethyl) could possibly make the affinity better.

 
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polymath

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Or if you interpret the cinnarizine molecule as similar to MT-45, not AP-237, then you could just put an N-cyclohexyl in the place of the phenylallyl group.
 
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Gaffy

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What are your metabolic routes to recycle benzoylecgonine? I just drink a monster with BENZOIC acid and am wired up again
 

sekio

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i hope to get a real molecular simulator
ChemBio3D is good (part of ChemBioOffice). can run MMF94 optimizations on your molecules to orient them into their lowest energy conformation (i.e. the most likely structure). can even run "molecular dynamics" simulations and watch the atoms wiggle around due to thermal motion,

also has structure <-> name support. Draw a structure, get its IUPAC name. And type an IUPAC/common name in and it can give you a structure.

is there anywhere i can get more help with structure design ?;
There is no real "structure design bible". Generally you need some knowledge of the "shape" of the binding site (i.e. early opioid chemistry mapped out the general shape of the mu opioid receptor well before its protien sequence was found) either by analysis of a large number of drugs and their potencies, or nowadays by direct "imaging" of the receptors with a high affinity ligand docked.
Once the binding site and its topology is known (which parts prefer positive charges, negative charges, aromatic rings, lipophilic groups etc) then ligands can be engineered not only for binding affinity but also for ADMET purposes (Absorbtion/Distribution/Metabolism/Excretion/Toxicology). Maybe the compound works well in cell culture but is poorly absorbed or rapidly metabolized. Maybe it produces some side effect that is undesirable. Also certain structures take more complicated reactions to produce so cost may be a factor to optimize. and so on....

Nowadays if you want to be an amateur drug designer (and not just gaffy, the equivalent of monkeys playing with a molecular model kit) I would suggest you get familiar with software like Chemdraw and then learn how to use protien docking software. You provide a receptor structure (many have been found nowadays) and it attempts to "fit" molecules into the binding site and predicts how well they will fit. better fit = better binding. (Figuring out whether it is an agonist or not isn't as easy tho)

What are your metabolic routes to recycle benzoylecgonine? I just drink a monster with BENZOIC acid and am wired up again

1. the amount of benzoic acid consumed in drinks is negligible
2. monster has caffeine and sugar
3. benzoylecgonine needs to react with methyl alcohol to form cocaine not benzoic acid. if the benzoate splits from cocaine you get ecgonine methyl ester. so unless you drink wood alcohol on a regular basis, no cocaine is going to form.
4. there is always more water and cocaine present vs methanol and benzoylecgonine so the esterase enzymes will preferentially hydrolise cocaine rather than re-form it
 
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simstim

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Beta methoxy 4-methylmethamphetamine
Possibly less cardiotoxic than 4-MMC itself, should not produce the highly cardiotoxic 4-methylephedrine as a metabolite
Likely longer acting than 4-MMC.
Likely to be less neurotoxic to dopamine neurons similar to 4-MMC and 4MM (compared to Meth, Methcathinone, and MDMA)
BO4MM
(Beta methoxy per Shulgin BOx, 4MM the name given to 4-methylmethamphetamine in a recent research article about neurotoxicity)
After trying BOD recently I really believe in the potential of this one!
 

polymath

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Beta-hydroxy and beta-keto versions of lefetamine and ephenidine look interesting, because they can be made from easily available benzoin, but there is not much info about their effects. Having the wrong stereoisomer present in the product could also cause problems.
 

blueberries

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Ok, so I don't know how no-one spotted this before but this compound is something special. My god!

It's the DMT variant of AGH-192 I dubbed FIDMT






This is from doing the same to 4 and 5-CT
 
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blueberries

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Also just a quick one to show STP's legitimacy when it comes to complex compounds with little known pharmacological proof;

Efavirenz:
From the wiki: "Some neuropsychiatric adverse effects may be mediated through cannabinoid receptors, or through activity at the 5-HT2A receptor, but efavirenz interacts with many CNS receptors, so this is not clear."

Note the CB1&2 and HT2a activity, not to mention NMDA, sigma and A2A activity also.
 
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