I Like to Draw Pictures of Random Molecules

[sekio]

merged some posts here.

I want to mention that anyone taking the results of STP as gospel truth of binding, rather than a wild-ass guess, needs to have their head looked at

 

[polymath]

I want to mention that anyone taking the results of STP as gospel truth of binding, rather than a wild-ass guess, needs to have their head looked at

I'm not anywhere near that stupid. The most important feature of the STP is that it tells you if something is known to definitely bind to some receptor.

 

[Gaffy]

Would salting amphetamine base with HO- be possible and how would you get at it?

 

[Gaffy]

Does ascorbic amphetamine exist? Does the salt's structure modify its pharmacology? In the way that I actually never understood if the drugs like meth turned to a base in the blood or if the bloods dynamics permitted the drug to remain a salt eventhough in "solution". For example some drugs tend to cause disruption to the blood if IV'd, thus first made into a base and an acid as a real "solution", like with coke giving orc blood, and not if absorbed through the mucosa, where the surface is humid but ionised differently than water. Sekio?

 

[sekio]

"amphetaminium hydroxide" would be unstable and would decompose to water + freebase amphetamine.
the ascorbate salt of amphetamine is also known but the problem is that the counterion does not really matter - given the enviroment of the body where there is chloride, sulfate, acetate etc the counterions will swap around. so no, salts usually do not influence the pharmacology only the pharmacokinetics (how fast they dissolve etc)

at ph 7 most of the common drugs exist as the free base in the blood, some solvated in plasma directly but most either binding to plasma protiens or fatty cell membranes

Einsteinium-253 in a quartz vial glowing due to its radioactivity. Cool shit.

 

[Gaffy]

Cleared my mind. Thanks

Edit: putting my posts together.
Sekio have you tried synthing "blæzøcaïne"? The COC(=O)C(COC(=O)C1=CC=CC=C1)C1CCCN1C
Should be UK legal
Blaezocaine or "blowsallcaine",
I think the way to go is beta-alanine, ketopyridine and benzoic acid.

Pure dopa: http://swisstargetprediction.ch/result.php?job=642486740&organism=Homo_sapiens
Look at the known actives! http://www.swisstargetprediction.ch/result.php?job=1641719302&organism=Homo_sapiens

 

[Nagelfar]

Look how close nicotine and phenmetrazine are. Add a further nitrogen on the cyclopentane and a methyl tail a là n-methylamphetamine?

 

[sekio]

Interesting to see the common toad makes something close to, but not quite, 5-OH-DMT. Guess that's for the fancy desert toad only?

[edit] Bufo bufo bufo hehehe

 

[Gaffy]

The real Fhexine.. Made a mustake on naming the original one.
NC1CCCCC1C1=CC=C(F)C=C1

 

[sekio]

dissociatives

Synthesis and Pharmacological Properties of 1-(6-Aminohexylamino)-1-Phenylcyclohexyl Dihydrochloride (IEM-2062) as Compared with Memantine - Pharmaceutical Chemistry Journal

1-(6-Aminohexylamino)-1-phenylcyclohexyl dihydrochloride (IEM-2062) had significantly greater antihypoxic, anticonvulsant, antidepressant, and analgesic activity than memantine and similar antiparkinsonism activity as memantine; it had low toxicity and was safer for use. IEM-2062 produced...

link.springer.com

Synthesis and biological activity of phencyclidine and its adamantylamine derivatives

1-(2-Phenyl-2-adamantyl)amines 2a-c were synthesized and their biological activity evaluated by in vitro testing of their effects on the proliferative…

www.sciencedirect.com

G. Lenz says this has a longer duration and is more potent than pethidine. never would have thought of an adamantanol ester

 

[Gaffy]

That is indeed quite surprising

 

[Gaffy]

Reposting:

Here I'll be posting my best inventions, selected for their binding profiles.

It'll take some time to finish this thread (if I ever do as I've litterally thousands of chemicals to sort out and run through, and test with the SAR machine), but I'll post what I think deserves to be posted.

We'll start with Ketamine and Ephenidine analogs I've invented, and switch to BTCP analogs which will permit us to switch to DRIs: (And from there it'll be pretty random, as I can't classify all my compounds)
Ketamine
PCP
Ephenidine


Seven ringed Ketamine,
CycloHeptylKetamine : C1(C(CCCCC1)=O)(C2=CC=CC=C2)N(C)[H]

Seven ringed Methoxetamine,
CycloHeptylMethoxetamine: C1C(C(CCCC1)(C2=CC=CC(=C2)OC)NCC)=O

Adding a benzene group to the cycloheptyl:
3-MeO-PCPy with a PhenylCycloHEptyl ring: C1CC(CCC2=C1C=CC=C2)(C3=CC=CC(=C3)OC)N4CCCC4

a little extra


(With very interesting SARs)
MorphoKetamine: ClC1=C(C=CC=C1)C1NCCOC1C1=CC=CC=C1

PCP with a N-PhenylPiperazine
PCPP: C1=CC=C(C=C1)N2CCN(CC2)C3(CCCCC3)C4=CC=CC=C4

BTCPP, BTCP with a phenylpiperazine
BTCPP: C1=CC=C(C=C1)N2CCN(CC2)C3(CCCCC3)C5=CC4=CC=CC=C4S5

Three analogs between Ephenidine and BTCP:

BTPhenEthylPiperidine : C(C(N1CCCCC1)C1=CC2=C(S1)C=CC=C2)C1=CC=CC=C1

BTPhenEthylPyrrolidine: C12=C(C=CC=C1)SC(=C2)C(CC3=CC=CC=C3)N4CCCC4

BTBKPhenEthylEthylamine: C12=C(C=CC=C1)SC(=C2)C(C(C3=CC=CC=C3)=O)N(CC)[H]

The morpholine analog of ketamine applied to BTCP:
MorphoBTCE: C1COC(C(N1)C1=CC2=C(S1)C=CC=C2)C1=CC=CC=C1

Mono-methylated alpha-phenylated tryptamine, a SNDRI that stands out:
N-Methyl-Alpha-Phenyl-Tryptamine: C1=CC=CC2=C1C(=C[N]2)CC(C3=CC=CC=C3)NC

Its N-Pyrrolidino analog

5-MeO-AMT
C1(=CC=C2C(=C1)C(=C[N]2)CC(N([H])[H])C)O

Cocaïne analogs: probably my best inventions

I Don't know what to call these, but they're wonderously promising
COC(=O)C(CC1=CC=CC=C1)C1CCCN1

The N-Methyl, even more promising
C1(=CC=CC=C1)CC(C(=O)OC)C2CCCN2C

The local anaesthetic version, it's got high HERG activity:
C1=CC=CC=C1C(OCC(C(OC)=O)C2CCCN2[H])=O

The N-Methyl version, with even more HERG activity, which makes it cardiotoxic
COC(=O)C(COC(=O)C1=CC=CC=C1)C1CCCN1C

An outstanding one,both SNDRI and MOR (!)

N'-N-Methyl version

2-FA Light
C1(=CC=CC=C1OC2CCN(CC2)[H])F

4-MethylMethylphenidate N-pyrrolidine analog
C1=CC=CC=C1C(C(N2CCCC2)=O)C3CCCCN3[H]

PVP Methylphenidate: Surprisingly good
C1=CC=CC=C1C(C2CCCC3CCCN23)C(OC)=O

N-pyrrolidino Version


3-MeO-PhenEtrazine
C1=C(C=CC=C1C2C(CC)N(CCO2)[H])OC

CyclopentylEthylCathinone
CCNC(C1CCCC1)C(=O)C1=CC=CC=C1

Two Ketobemidone variants, go guess how I guessed

BTKETO1
C1=CC=C2C(=C1)C=C(S2)C3(CCN(CC3)C)CN4CCCC4

BTKETO2
C1=CC=C2C(=C1)C=C(S2)C3(CCN(CC3)C)C(N4CCCC4)=O

Should be opioïd, is Dopaminergic and Opioïd sigma active:
C2(CC(CC1=CC=CC=C1)N(CC2)[H])(C(=O)CC)C3=CC=CC=C3

Ketobemidone analog:
C1(C(CN(CC1)C)=O)(C(=O)CC)C2=CC(=CC=C2)O[H]

Chlorphenamine derived Antihistaminergic Psychedelics, or chillaxed tripping!

5-Meo one
C1=C(C=CC2=C1C(=C3C=CC=C[N]23)CCN(C)C)O

Chlorphenamine inspired
C1=CC(=CC2=C1C(=C3C=CC=C[N]23)CCN(C)C)Cl

5-Meo DIPT one
C1=C(C=CC2=C1C(=C3C=CC=C[N]23)CCN(CC=C)CC=C)OC

Now let's switch to killer opioïds, Fentanyl analogs and some others:

Cyclic R-30490
C1(=CC=CC=C1)CCC2CCC3(CC2)COCC(N3C4=CC=CC=C4)=O

Its (probably) more potent analog, 2'-Fluoro-3-Methyl-Cyclic R-30490
C1(=CC=CC=C1)CCN2CC(C4(CC2)N(C3=C(C=CC=C3)F)C(COC4)=O)C

My FuranylFentanyl
C1(=CC=CC=C1)CCN2CCC(CC2)(C3=CC=CO3)N(C4=CC=CC=C4)C(CC)=O

Non-Brominated Cyclic BDPC
C1=CC=C(C=C1)C2(CCC3(CC2)OCCC(C3)C4=CC=CC=C4)N(C)C

Fentanyl with the phenethyl displaced
C2(CC(CC1=CC=CC=C1)N(CC2)[H])N(C(CC)=O)C3=CC=CC=C3

And an already seen one, but it has its place here:
An outstanding one,both SNDRI and MOR (!)

Some weird cannabinoïd, related to JWH-018
C1=CC=CC2=C1C(=C[N]2CC3CCCCC3)C(=O)CC4=CC=CC=C4

What do I call this:
C1=CC=CC2=C1C(=C[N]2CC3CCCCC3)C(=O)C5C4CCCCC4CCC5

For more fun, go see ILTDPORM or Dresden's thread.

From here on the thread is dedicated to chems that aren't of my invention, mine are above ^.

Some of polymath's inventions:

N-PE-Nor-MEthadone

Polymath's Funny little beast, Fenmyrtin:
[C@H]1(CC(CC2CCCCN12)(C3=CC=CC=C3)O[H])C

S.J.B.'s constitutional isomer of BZP
C1=CC=CC=C1CC2CN(CCN2[H])[H]

Dresden's Carbomethoxy PVP:
C1=CC=CC=C1C(C(CCC)N2CCCC2)C(=O)OC

Sekio's Oxazolino Carfentanyl
C1(CCN(CC1)CCC2=CC=CC=C2)(C3=NCCO3)N(C4=CC=CC=C4)C(CC)=O

 

[sekio]

you get a pass this time because your thread was merged here, but please don't repost things
also if you want people to be able to understand the structures you post, try either using iupac names or posting images of said compounds... to me SMILES is all greek & i have to plug every one into chemdraw to figure out what you are talking about.

also keep in mind STP is not a replacement for "real" pharmacological data you may have noticed it has some problems where it will erroneously assign strange binding sites for known ligands... BDCP is one

but in the interest of other cool tools, there is also supposedly a bioisostere replacement tool as well as a ADME prediction tool.
again these should be treated as no more than suggestions until verified oterwise
http://www.swissbioisostere.ch/
http://www.swissadme.ch/

there is also SMARTCYP to predict CYP450 metabolism sites
https://smartcyp.sund.ku.dk/mol_to_som

some steroid stuff... 4-Cl analogs of norboletone/THG

turns out "2c-b-fentanyl" (??) compound is a real thing, cayman will (not) sell it to you if you are dumb enough to spend $75 on a single milligram of some total unknown. no word as of yet on if it is psychedelic though. i would bet it would be at least moderately active as a mu opioid ligand & totally inactive as a psych (due to the general rule of thumb for PEAs being that primary amines are needed) but damn, talk about turning a (precursor to a) safe drug into a deadly one :/
i can see it now... "super potent psychedelic heroin vapes: the latest drug threat????"

possible pcp analogs without piperidine:
a. 1-adamantyl
b. 2-adamantyl
c. cyclohexyl
d. isopropyl
e. cyclopentyl
f. 3-methylpyrrolidine

[edit]
Midaflur, a wierd sedative?

It looks like... well, I've never seen a drug quite a sstrange as it, that's for sure.

Fenpentadiol, a "swiss army knife"?
In three articles the properties of a new psychotropic agent from the series of araliphatic alcohols — phenpentanediol (CXV) — were described (477-479). It is not easy to place this substance anywhere in the pharmacodynamic system of psychotropic agents: on the one hand it potentiates the barbiturate narcosis, on the other it increases motility and exploratory activity in mice and potentiates the effects of amphetamine.

Its close relative phenaglycodol is a sedative like meprobabmate. Only 3 heteroatoms and no N!

 

[Gaffy]

Could you explain how Fenpentadiol potentiates amphetamine?

AcryloylFentanyl was a winner, so why not:
3M-AcryloylFentanyl

SwissTargetPrediction

swisstargetprediction.ch

Beta-OH-AcryloylFentanyl

SwissTargetPrediction

swisstargetprediction.ch

And Alpha-Methyl-AcryloylFentanyl

SwissTargetPrediction

swisstargetprediction.ch

Last but not least,
1[2,6 CycloHexyl]-AcryloylFentanyl

SwissTargetPrediction

swisstargetprediction.ch

In my souvenirs, this:

SwissTargetPrediction

swisstargetprediction.ch

was being sold as 4-CDC, up for women 40+, good for their libido, or maybe it was the 4-Chloro, which would resemble Fenpentadiol a lot.
Edit: The 4-Chloro is alnost inactive.

Another Dopaminergic chemical with CB activity (this one of my own invention):
CN1C(C1C1=CC=CC=C1)C1=CC2=C(S1)C=CC=C2

SwissTargetPrediction

swisstargetprediction.ch

And talking of dissociatives, I like zis one:

CC1CCCC1(N1CCCC1)C1=CC=CC=C1

I committed to naming it

IZNOGOOD

As
He'll be seen flying on his magic carpet..

SwissTargetPrediction

swisstargetprediction.ch

Adding a methyl group on the cyclopentyl seems to make up for the size of it, as in:

SwissTargetPrediction

swisstargetprediction.ch

 

[sekio]

Could you explain how Fenpentadiol potentiates amphetamine?

nope. It's a mystery from an age in pharmacy where people threw compounds against the wall and saw what stuck.

Adding a methyl group on the cyclopentyl seems to make up for the size of it

journal references? I was always taught the cyclohexyl ring is kind of scared as such, reduction to a cyclopentyl or enlargement to the cycloheptyl doomed activity.

a benzomorphan

the trimer of piperidine produced from reaction of N-chloropiperidine formed from interaction of piperidine & chlorinating oxidisers like hypochlorite bleach, chlorine gas, trichlorotriazine etc

 

[Nagelfar]

nope. It's a mystery from an age in pharmacy where people threw compounds against the wall and saw what stuck.

It threatens discovery to rely on what's already known.

Hopefully some mad scientist is finding everything chemically safe just for form and testing it on a large pool of research specimens.

 

[Gaffy]

I once hoped for biologically modified chdren who would produce new chemicals trough photosensitivity and new liver enzymes

 

[Nagelfar]

Plants are more easily tended to.

 

[Gaffy]

The perfect cardiotoxin, I present to you:

CNC1C2CCCC2CC1C1=CC=C2C=CC=CC2=C1

SwissTargetPrediction

swisstargetprediction.ch

5HT2B and an out of the roof non-anaesthetic related HERG activity! :D Let's call this one Moliere, die on the scene..


Full serotonin 6 agonism:
8-Methyl-DMT

CN(C)CCC1=C(C)NC2=C1C=CC=C2

SwissTargetPrediction

swisstargetprediction.ch

It seems serotonin 6 is a regulator of Alzheimer development in elderly brains, here are some candidates: (it's quite hard to find non-5HT2b and orally active ones, that son't cause too many alterations of the senses with enough 5HT6, and a duration long enough for a day/half a day.)

CC(C)N(C)CCC1=C(C)NC2=C1C=CC=C2

SwissTargetPrediction

swisstargetprediction.ch

CC(CC1=C(C)NC2=C1C=CC=C2)N1CCCC1

SwissTargetPrediction

swisstargetprediction.ch

CC(C)N(CCC1=C(C)NC2=C1C=CC=C2)CC=C

SwissTargetPrediction

swisstargetprediction.ch

Or a combination of NC1CC2=C(C1)C=CC=C2 http://swisstargetprediction.ch/result.php?job=1013218982&organism=Homo_sapiens or NC1CCCC1C1=CC=CC=C1 http://swisstargetprediction.ch/result.php?job=1091801380&organism=Homo_sapiens

With
8-Methyl-DMT

CN(C)CCC1=C(C)NC2=C1C=CC=C2

Like 20 mg MAOI and 5 mg 8M-DMT.

Let's call it Dazimer, in I am.

Edit: Thanks for merging, it's a real hassle on my mobile phone.

 

[Nagelfar]

Does everyone here assume, across this whole visible universe, the greatest concentration of diverse molecule types is here on earth? Even if in tiny pockets.

It is kind of like asking if you believe in life on other planets, unless there is some compact quantum form of natural phenomenon displaying many permutations at once which I haven't learned about.

I like to think, far out there, the periodic table works differently so the number rises so drastically with what you can do in any one place, the point is moot

Entertaining the 'No life elsewhere and no aliens' theory - this, the Earth alone is the pinnacle epicenter of all molecular designs of carbon(?)