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⫸STICKY⫷ I Like to Draw Pictures of Random Molecules

raio

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Mar 29, 2012
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28
hey; i should have maybe been posting some here; i’ve been looking at a lot of compounds with iSpartan. i was also using mo-cubed beforehand. and now i see there is a target predictor. not sure if it’s really accurate, but it sure is a step up from what i knew.
 

raio

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Mar 29, 2012
Messages
28
i like this one but it doesn’t show MGluR2 (MGlu2) listed. but a lot of classical psychedelics aren't showing that receptor on the predictor (cogener with 5HT2A actually. some list the 5HT2A and the MGluR2 separately and as predicted targets in known compounds) either.


C(C(F)(F)F)1=C2C(F)(F)C(F)(F)OC2=C(CCN)C=C1OC










this one too

C1(C(OC)=CC(CCN([H])[H])=C2C=1C(CO2)(F)F)C(F)(F)F










 
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raio

Bluelighter
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Mar 29, 2012
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28
and....haha there’s this one



C12C(F)(F)C(F)(F)OC1=C(CCN)C=C1OC(F)(F)C(F)(F)C1=2








then there’s this..........



C12=C3C(OC(C3(F)F)(F)F)=CC(CC(C)N([H])CCC(N(CC)CC)=O)=C1OC(F)(F)C2(F)F






this one pulled up three things that worry me which worry me about all experimental/investigational psychedelics; thrombosis . i don’t really know what i’m doing (i like the supposed einstein quote on that really , because some people who are very educated in sciences; and given lots of access , can be snobs)
but i like to keep thinking and rolling with it and re approaching; not fully disgarding slight possibilities but wising up to knowledge from people more knowledgeable than myself. there’s a lot to learn; some things i think about are the affinity to the serotonin 2a compared to the complex it makes with the metabotropic glutamate r2 receptor. (i was wondering if a specific 2C receptor antagonist that didn’t effect 2A could drive some psychedelic to be experienced different because it couldn’t displace the antagonist at 2C and instead went to 2A more than normal; or to the 5HT2A*MGluR2 complex more than it would. i guess they probably thought and looked or didn’t because they thought it wasn’t important; or can’t because there isn’t a selective and potent enough 2C antagonist . idk. but there seems to be safe psychedelics and unsafe ones and the effects are all different in actual experience; so i’m just wondering where the gold is and what makes a psychedelic really good to take; compared to merely potent and possibly deadly

i didn’t run the alpha methyl because of how 2c-b fly turned to bromo dragonfly was seemingly giving much more thrombosis. i’m not sure if that is at equivalent doses or because of potency issues in overdose, but even DOI seems to have thrombosis. heroic levels of 2C-I don’t seem to be reported much; i’m just incomplete on my knowledge here. what i’ve gathered is that highly potent stuff seems to be real directed at 5HT2A but the affinity for the 5HT2A * MGluR2 cogener is not reported. usually it’s a 2C/2A comparison. the 2B is similar but not identical to the 2A but i don’t know if it is also a thing that varies depending.

but the potent stuff doesn’t seem to be better; if anything worse.

i was just wondering if the unique effect of flourine gives it “color” but also makes it famn near impervious to attack. also though it seems to be one of the most electron withdrawing things i could model on “mo-cubed” which while likely very inaccurate, has a quantum computation function and i will post the one where it has a 2-SMe too because that was rad to look at (well, if it shows up ok on the target predictor maybe)
but i was thinking maybe an NDEPA would make it less potent ironically, because i think they are less potent than NBOMe compounds “normally”, from what i read from hans meyer. so i’m wondering if the crazy flourine molecule had some problems like the bromo dragonfly (but it isn’t a modified aromatic so it’s a plain benzene , and hopefully it’s different..) then being a regular PEA seemed the first best test; and then skipping straight over the alpha methyl; to the alpha methyl n diethyl propan amide. maybe

but the target predictor gives no targets as percentages: 100 though: and in an order that j am unsure of regarding priority;

my main concerns and hopes that it doesn’t touch upon at all are


•Coagulation Factor VII



•Thrombin and Coagulation Factor X




•Thrombin



•Corticotropin releasing factor receptor 1




i see the first is 5HT2A (no actual percent likelyness given)
but also, very far down is the 5HT2B, so that’s what i mean by this not being maybe very accurate; but i’ve learned to take what i can get to educate myself; from mol view to mo-cubed to iSpartan to now this;

it’s cool to see i have a lot more to learn and reach for in biochemical receptors, biopharmacology etc, when at least the data seems accessible

ok well idk
 
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raio

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Mar 29, 2012
Messages
28
whaaat ......? no percentages but only three listed receptors

Serotonin 2a (5-HT2a) receptor (by homology)
Family A G protein-coupled receptor​
0.0
0 / 4
Androgen Receptor
AR
Nuclear receptor​
0.0
3 / 0
Proto-oncogene c-JUN
JUN
Transcription factor​
0.0
Showing 1 to 3 of 3 entries





C12C(F)(F)C(F)(F)OC1=C(CCN([H])[H])C(SC)=C1OC(F)(F)C(F)(F)C=21








haha; this thing looks nuts on the android app mo-cubed, with the quantum computation of electrostatic potential !





just throwing this one in. it has the first two as estrogens


C12C(F)(F)C(F)(F)OC1=C(CC(N(CCC(N(CC)CC)=O)[H])C)C(SC)=C1OC(F)(F)C(F)(F)C=21





 
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raio

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Mar 29, 2012
Messages
28
but anyway, so that’s all nice even if not besides the three ones that are maybe likely; all those flourines seem really difficult to get on there. so while i hope i run into some chemists on some other forums who have the secret knowledges haha

i’m more realistically interested in this





Canononical SMILES
(CC)C(=O)C1CN(C)C2Cc3cnc4ccccc(C2=C1)c34

Isomeric SMILES
O=C(N(CC)CC)C1CN(C)C2C(/C3/C4=C(C2)C=N/C/4=C/C=C\C=3)=C1

inchi key
SRWNBOCIPZBNRE-UHFFFAOYSA-N

inchi
InChI=1S/C21H25N3O/c1-4-24(5-2)21(25)15-10-17-16-8-6-7-9-18-20(16)14(12-22-18)11-19(17)23(3)13-15/h6-10,12,15,19H,4-5,11,13H2,1-3H3




i wasn’t even sure if i should have posted it really. not sure the best approach when it comes to it. lose it all in the light or keep it secret and spread around like a secret society wink wink you know.













and this




Canononical SMILES
CN(C)CCc1c[nH]c2cccc3ccnc3c12

Isomeric SMILES
C12=NC=C/C/1=C/C=C\C1NC=C(CCN(C)C)C=12

inchi key
TXWVQLPDEKNAAD-UHFFFAOYSA-N

inchi
InChI=1S/C15H17N3/c1-18(2)9-7-12-10-17-13-5-3-4-11-6-8-16-15(11)14(12)13/h3-6,8,10,17H,7,9H2,1-2H3



i bet they’re nice colors at least.
and highly fragile
 
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raio

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Mar 29, 2012
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me ? i don’t know. but that doesn’t look like LSD lysergic acid diethylamide LSD; it is “lysine specific demethylase” and stuff about that. i typed it in on google.
 

Gaffy

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Music : .. ... ... .... ... . ... ... . . .. ... . .... ... ... ..... ... ..,,
62,41,26
 

polymath

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I just inserted the structure of clotrimazole (an antifungal medication) in Swiss target prediction today and found out that a toxicology database says it binds to mu receptor with affinity 700-800 nM and to delta and kappa with slightly less affinity. Almost all other receptor affinities were much weaker. Not that anyone would take enough of a compound meant for women's yeast infection to cause effects at that affinity level, and it's not clear if it's even an agonist, but it's an example that well known substances can have unexpected effects at some concentration level. An acute toxicity test showed it caused "abnormal swimming behavior in fish", 😄.
 

raio

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Joined
Mar 29, 2012
Messages
28
this one i forgot to link, with the lysergide one that uses the azulene as well

https://molview.org/?smiles=C1/C=C\C2=NC=C(CCN(C)C)\C\2=C\C=1

@sekio it looked like it showed dopamine activity in that swiss site. i didn’t look at the swiss docking part yet; i know it’s not a really reliable way to look at anything, but this one really interests me . smoking would seemingly be out of the question, but nebulizing would maybe be the ticket.


?





edit: also, is there any info on this (from the arecoline cocaine analog thread) yet ? https://opsin.ch.cam.ac.uk/opsin/ 1-methyl-3-carbomethoxy-4-(phenyloxy)piperidine.png
 
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izo

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id say similar to the known phenylpiperazines, so serotonergic but not psychedelic in the classical sense.
 

raio

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Mar 29, 2012
Messages
28
that’s cool . i was mistaken, thinking of the type with a carbon between the group and wrongly assumed it was inactive. ie: https://en.wikipedia.org/wiki/2C-B-BZP

apparently it says 2c—aminirex is psychedelic, i was wondering about that ! https://en.wikipedia.org/wiki/2C-B-aminorex

i wonder what that’s about, and what a methyl does to it. interested in the mescaline ones too but shulgin seemed to note that TMA wasn’t the same. maybe it would be diffirent. the 3,4,5 things interest me even though not much ever panned out from them. i still haven’t seen info on the alpha methyl of TB (thiobuscaline) ; i wonder what the aminorex and methyl aminorex ones would be like.
 
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