Compounds.

Similarities

The following is a set of comparisons to understand the properties of this compound. This is still higly experimental and is still under active development. Please refer to our series of blog posts to fully understand our approach and its limitations. This information is for informational purposes only and should not be construed as medical advice.

Most structurally similar compounds. The percentage is a measure of how structurally similar those molecules are, which is often strongly correlated with their effects.

1

PNU-282987

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2

1-adamantan-1-yl-3-(...

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3

SB269652

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4

CRWCYVOHVXAEMF-LBPRG...

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49.4%

5

Adamantyl-THPINACA

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49.4%

6

2AD-ATHPINACA

49.4%

7

Pumosetrag

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49.4%

8

PF-3893787

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49.4%

9

BDBM50434164

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49.4%

10

CEP-28122

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CEP-28122

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49.4%

11

PF-04449913

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49.4%

12

R763

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49.4%

13

Oxotetrahydro-2-H-fu...

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49.4%

14

AFUBIATA

49.4%

15

Bicyclic heteroaryl ...

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49.4%

16

CI-1015

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49.3%

17

PMID19831390C14

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49.3%

18

WAY-100289

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49.3%

19

GSK-2334470

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49.3%

20

PRT-060318

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49.3%

21

TD-1473

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49.3%

22

MEM-3454

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49.3%

23

NVP-DPP728

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49.3%

24

LY-353433

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49.3%

25

Asp-015K

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49.3%

26

PMID19831390C22m

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49.3%

27

SP2456

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49.3%

28

N-(1-Adamantyl)-N'-(...

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49.3%

29

BMS-269223

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49.3%

30

AL-0671

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0.0%
Similarities computed based on affinities of molecules with selected proteins docking site.
- List of compounds which have the most similar docking sites affinities. The percentage is a measure of how similar the binding affinities of the molecules are, which should be a proxy to how similarly they interact with the brain.
  
  1
  
  TMeA-5
  
  2
  
  2,5-DFA
  
  3
  
  6-NO2-IBF5AP
  
  4
  
  4-EtO-MA
  
  83.9%
  
  5
  
  2-MeO-N,α,3-Me-PEA
  
  83.8%
  
  6
  
  3-DOM
  
  83.8%
  
  7
  
  5-DES-Me-DOM
  
  83.8%
  
  8
  
  MPTP
  
  1-Methyl-4-phenyl-1,...
  
  1-methyl-4-phenyl-1,...
  
  83.8%
  
  9
  
  cis-Isomyristicin
  
  Isomyristicin
  
  83.8%
  
  10
  
  1-(2,5-Diethoxypheny...
  
  83.8%
  
  11
  
  6-C-IBF5AP
  
  83.8%
  
  12
  
  Βk-2C-B
  
  bk-2c-b
  
  bk-2C-B
  
  Βk-2C-B
  
  83.7%
  
  13
  
  α,α-Me-PMPEA
  
  83.7%
  
  14
  
  homo-PMA
  
  83.7%
  
  15
  
  2C-B
  
  2c-b
  
  2C-B
  
  2-CB
  
  2C-B
  
  2,5-dimethoxy-4-brom...
  
  2C-B
  
  83.7%
  
  16
  
  β,β-F-PCA
  
  83.6%
  
  17
  
  Chlorphentermine
  
  Chlorphentermine
  
  Chlorphentermine
  
  83.5%
  
  18
  
  2-(7-Chloro-2H-1,3-b...
  
  83.3%
  
  19
  
  Clortermine
  
  Clortermine
  
  Clortermine
  
  82.5%
- List of compounds which have the most similar docking sites affinities and have also high dopamine receptor interactions. This is thus a proxy to how much this molecule stimulates the dopamine receptors.
  
  1
  
  MDHH-4
  
  2
  
  β-HO-2-M-5-MeA
  
  3
  
  α-Isosafrole
  
  β-Isosafrole
  
  Isosafrole
  
  4
  
  2Me3Ph glycidate
  
  88.4%
  
  5
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.3%
  
  6
  
  Tryptophol
  
  88.2%
- List of compounds which have the most similar docking sites affinities and have also high dopamine receptor interactions, but now using addictive data predicted by a Machine Learning model. In practive this one is slightly more reliable than the other approach. This is thus a proxy to how much this molecule stimulates the dopamine receptors.
  
  1
  
  naproxen
  
  Naproxen
  
  Naproxen
  
  2
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  3
  
  diclofensine
  
  Diclofensine
  
  Diclofensine
  
  4
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  38.8%
  
  5
  
  2-FA
  
  2-fa
  
  2-FA
  
  2-FA
  
  2-Fluoroamphetamine
  
  38.8%
  
  6
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  38.8%
  
  7
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  38.6%
  
  8
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  38.5%
  
  9
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  38.5%
  
  10
  
  Thebaine
  
  Thebaine
  
  THEBAINE
  
  Thebaine
  
  38.3%
  
  11
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  38.3%
  
  12
  
  Acetylfentanyl
  
  acetylfentanyl
  
  Acetylfentanyl
  
  Acétylfentanyl
  
  Acetylfentanyl
  
  38.3%
  
  13
  
  Ethylmorphine
  
  ethylmorphine
  
  3-Ethoxy-17-methyl-7...
  
  Éthylmorphine
  
  Ethylmorphine
  
  Ethylmorphine
  
  38.3%
  
  14
  
  Buprenorphine
  
  buprenorphine
  
  (18R)-17-(Cyclopropy...
  
  Buprénorphine
  
  Buprenorphine
  
  Buprenorphine
  
  38.1%
  
  15
  
  Thujone
  
  Thujone
  
  38.1%
  
  16
  
  Fasoracetam
  
  fasoracetam
  
  Fasoracetam
  
  FASORACETAM
  
  38.1%
  
  17
  
  3-meo-pcpr
  
  3-MeO-PCPr
  
  38.0%
  
  18
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  38.0%
  
  19
  
  1cP-LSD
  
  1cp-lsd
  
  1cP-LSD
  
  1cP-LSD
  
  1cP-LSD
  
  37.9%
  
  20
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  37.9%
  
  21
  
  STS-135
  
  STS-135
  
  STS-135 (drug)
  
  37.9%
  
  22
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  37.9%
  
  23
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.5%
  
  24
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.5%
  
  25
  
  4-fpp
  
  pFPP
  
  Para-Fluorophenylpip...
  
  37.3%
  
  26
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.3%
  
  27
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.1%
  
  28
  
  AL-LAD
  
  al-lad
  
  AL-LAD
  
  AL-LAD
  
  AL-LAD
  
  36.5%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  36.3%
  
  30
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  35.5%
- Binding affinities with a list of 34 predefined docking sites. Those affinities are used to compute the interactions similarities.
  
  AF-A5X5Y0
  
  AF-O95264
  
  AF-P08588
  
  AF-P08908
  
  AF-P13945
  
  AF-P18089
  
  AF-P21728
  
  AF-P21918
  
  AF-P25100
  
  AF-P28221
  
  AF-P28566
  
  AF-P46098
  
  AF-Q9Y2T6
  
  P08913_6KUX
  
  P14416_6CM4
  
  P18825_6KUW
  
  P21917_5WIU
  
  P28222_4IAR
  
  P28223_6WGT
  
  P28335_6BQH
  
  P35462_3PBL
  
  P41595_4IB4
Interaction of this molecule with metabolism ?

Reactions that metabolize this molecule

N-Acetylation of aralkylamine

Product:

Metabolite: InChI=1S/C11H12...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C9H10INO3/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Product:

InChI=1S/C9H10INO3/c...

Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Methylenedioxy ring opening

Product:

Metabolite: InChI=1S/C8H10I...

Enzymes: CYP1A2, CYP2D6

Hydroxylation of aromatic carbon meta to halide group

Product:

InChI=1S/C9H10INO3/c...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

Reactions that metabolism produce from this molecule

N-Acetylation of aralkylamine

Product:

Metabolite: InChI=1S/C11H12...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C9H10INO3/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Product:

InChI=1S/C9H10INO3/c...

Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Methylenedioxy ring opening

Product:

Metabolite: InChI=1S/C8H10I...

Enzymes: CYP1A2, CYP2D6

Hydroxylation of aromatic carbon meta to halide group

Product:

InChI=1S/C9H10INO3/c...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

2-(6-Iodo-2H-1,3-ben...

Similarities

PNU-282987

1-adamantan-1-yl-3-(...

SB269652

CRWCYVOHVXAEMF-LBPRG...

Adamantyl-THPINACA

2AD-ATHPINACA

Pumosetrag

PF-3893787

BDBM50434164

CEP-28122

CEP-28122

PF-04449913

R763

Oxotetrahydro-2-H-fu...

AFUBIATA

Bicyclic heteroaryl ...

CI-1015

PMID19831390C14

WAY-100289

GSK-2334470

PRT-060318

TD-1473

MEM-3454

NVP-DPP728

LY-353433

Asp-015K

PMID19831390C22m

SP2456

N-(1-Adamantyl)-N'-(...

BMS-269223

AL-0671

TMeA-5

2,5-DFA

6-NO2-IBF5AP

4-EtO-MA

2-MeO-N,α,3-Me-PEA

3-DOM

5-DES-Me-DOM

MPTP

1-Methyl-4-phenyl-1,...

1-methyl-4-phenyl-1,...

cis-Isomyristicin

Isomyristicin

1-(2,5-Diethoxypheny...

6-C-IBF5AP

Βk-2C-B

bk-2c-b

bk-2C-B

Βk-2C-B

α,α-Me-PMPEA

homo-PMA

2C-B

2c-b

2C-B

2-CB

2C-B

2,5-dimethoxy-4-brom...

2C-B

β,β-F-PCA

Chlorphentermine

Chlorphentermine

Chlorphentermine

2-(7-Chloro-2H-1,3-b...

Clortermine

Clortermine

Clortermine

MDHH-4

β-HO-2-M-5-MeA

α-Isosafrole

β-Isosafrole

Isosafrole

2Me3Ph glycidate

2-ADN

2-Amino-1,2-dihydron...

Tryptophol

naproxen

Naproxen

Naproxen