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

2-p-tolyl-2H-pyrazol...

Check on drugmap

2

CGP-191

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3

2-Amino-4,6-diphenyl...

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4

5-aminoquinolin-8-ol

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49.1%

5

2-(4-Phenoxy-benzyl)...

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49.1%

6

2-amino-6-phenyl-4-p...

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49.1%

7

3-aminobenzo[c][1,5]...

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49.1%

8

5-aminoisoquinolin-1...

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49.1%

9

2,4'-Methylenedianil...

Check on pubchem

49.1%

10

4-(5-(4-aminophenyl)...

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49.1%

11

1,5-Naphthalenediami...

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49.1%

12

2-(4-Phenoxy-phenyl)...

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49.1%

13

8-Amino-6H,11H-inden...

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49.0%

14

9-Amino-6H,11H-inden...

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49.0%

15

6,7-Diphenyl-pteridi...

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49.0%

16

Benzidine

Check on pubchem

49.0%

17

9-amino-7H-dibenzo[d...

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49.0%

18

TWS-119

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49.0%

19

2-(4-Amino-phenyl)-8...

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49.0%

20

4'-(Pyridin-4-ylmeth...

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49.0%

21

Proflavine

Check on pubchem

Proflavine

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49.0%

22

N-[4-(3-amino-1H-ind...

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49.0%

23

2,4'-Biphenyldiamine

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49.0%

24

2-(4-Amino-phenyl)-8...

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49.0%

25

3-(pyridin-4-yl)-1H-...

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49.0%

26

9H-beta-Carbolin-6-y...

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49.0%

27

3-(pyridin-4-yl)-1H-...

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49.0%

28

2-methyl-3-(pyridin-...

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49.0%

29

2-(pyridin-2-yl)-1H-...

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49.0%

30

4-(4-aminophenyl)-1H...

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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
  
  MN-25
  
  MN-25
  
  2
  
  CUMYL-NBMINACA
  
  CUMYL-NBMINACA
  
  3
  
  Testosterone isocapr...
  
  4
  
  JWH-398
  
  JWH-398
  
  85.7%
  
  5
  
  L-759,656
  
  L-759,656
  
  L-759,656
  
  85.7%
  
  6
  
  JWH-182
  
  85.7%
  
  7
  
  FUB-144
  
  FUB-144
  
  85.6%
  
  8
  
  JWH-210
  
  JWH-210
  
  85.6%
  
  9
  
  Nufenoxole
  
  Nufenoxole
  
  85.5%
  
  10
  
  CBS-0550
  
  CBS-0550
  
  85.5%
  
  11
  
  JWH-185
  
  JWH-185
  
  85.5%
  
  12
  
  MMB-FUBGACLONE
  
  85.5%
  
  13
  
  KM-233
  
  KM-233
  
  KM-233
  
  85.4%
  
  14
  
  HU-308
  
  HU-433
  
  PRS-211375 iv
  
  HU-308
  
  85.4%
  
  15
  
  GW-405,833
  
  GW-405,833
  
  85.2%
  
  16
  
  JWH-424
  
  JWH-424
  
  84.7%
  
  17
  
  AB-001
  
  AB-001
  
  84.5%
  
  18
  
  Ethylbenzyl-PeGACLON...
  
  83.6%
  
  19
  
  CUMYL-PEGACLONE
  
  80.8%
- 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
  
  Tryptophol
  
  2
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  3
  
  MM-GEA
  
  4
  
  6-Fluoro-AMT
  
  6-Fluoro-AMT
  
  88.7%
  
  5
  
  5-Carbamoyl-T
  
  [3H]5-CT
  
  5-Carboxamidotryptam...
  
  88.7%
  
  6
  
  1-(2,6-Dimethoxyphen...
  
  88.7%
  
  7
  
  β,N-Me-4-MPEA
  
  88.7%
  
  8
  
  β,3,4-TMPEA
  
  88.7%
  
  9
  
  1-(3,5-Dimethoxyphen...
  
  88.7%
  
  10
  
  25H-NMe
  
  88.7%
  
  11
  
  N,N-Me-2,5-HMPEA
  
  88.7%
  
  12
  
  N-Methylhomoveratryl...
  
  88.7%
  
  13
  
  β,N-Me-2-MPEA
  
  88.7%
  
  14
  
  N-Me-3,5-DMPEA
  
  88.7%
  
  15
  
  BO3MM
  
  88.7%
  
  16
  
  3-MeO-MA
  
  3-Methoxymethampheta...
  
  88.7%
  
  17
  
  IM
  
  Isomescaline
  
  88.7%
  
  18
  
  3′-F-4-MAR
  
  88.7%
  
  19
  
  BODM
  
  88.7%
  
  20
  
  4-FPO
  
  88.7%
- 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
  
  Hydrocodone
  
  hydrocodone
  
  3-Methoxy-17-methyl-...
  
  Hydrocodone
  
  Hydrocodone
  
  Hydrocodone
  
  Hydrocodone
  
  2
  
  4-fpp
  
  pFPP
  
  Para-Fluorophenylpip...
  
  3
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  4
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  39.1%
  
  5
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  39.1%
  
  6
  
  Zolpidem
  
  zolpidem
  
  Zolpidem
  
  Zolpidem
  
  Zolpidem
  
  39.1%
  
  7
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  39.0%
  
  8
  
  Ibogaine
  
  Tabernanthe iboga (b...
  
  ibogaine
  
  Ibogaine
  
  Epiibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  39.0%
  
  9
  
  4-cmc
  
  4-CMC
  
  4-CMC
  
  4-Chloromethcathinon...
  
  39.0%
  
  10
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.0%
  
  11
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  39.0%
  
  12
  
  Heroin
  
  heroin
  
  Heroin
  
  Heroin
  
  Héroïne
  
  Heroin diacetylmorph...
  
  Heroin
  
  39.0%
  
  13
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  38.9%
  
  14
  
  allobarbital
  
  Allobarbital
  
  Allobarbital
  
  38.9%
  
  15
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  38.8%
  
  16
  
  4-fea
  
  4-FEA
  
  38.7%
  
  17
  
  Methiopropamine
  
  Methiopropamine
  
  Méthiopropamine
  
  Methiopropamine
  
  38.6%
  
  18
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  38.6%
  
  19
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.6%
  
  20
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  38.6%
  
  21
  
  tolibut
  
  Tolibut
  
  Tolibut
  
  38.6%
  
  22
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.5%
  
  23
  
  Fentanyl
  
  fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  38.3%
  
  24
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.2%
  
  25
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  38.1%
  
  26
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  38.0%
  
  27
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.0%
  
  28
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  38.0%
  
  29
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.9%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  36.7%
- 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

Hydrolysis of cyclic tertiary carboxamide

Product:

InChI=1S/C25H28N2O2/...

Enzymes: EC 3.5.2.X

O-Hydroxylation of monosubstituted benzene

Product:

InChI=1S/C25H26N2O2/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C25H26N2O2/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C25H26N2O2/...

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

Hydroxylation of benzene on carbon para to electron donating group

Product:

InChI=1S/C25H26N2O2/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C25H26N2O2/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C25H26N2O2/...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C25H26N2O2/...

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

Reactions that metabolism produce from this molecule

Hydrolysis of cyclic tertiary carboxamide

Product:

InChI=1S/C25H28N2O2/...

Enzymes: EC 3.5.2.X

O-Hydroxylation of monosubstituted benzene

Product:

InChI=1S/C25H26N2O2/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C25H26N2O2/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C25H26N2O2/...

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

Hydroxylation of benzene on carbon para to electron donating group

Product:

InChI=1S/C25H26N2O2/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C25H26N2O2/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C25H26N2O2/...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C25H26N2O2/...

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

CUMYL-CB-MEGACLONE

Similarities

2-p-tolyl-2H-pyrazol...

CGP-191

2-Amino-4,6-diphenyl...

5-aminoquinolin-8-ol

2-(4-Phenoxy-benzyl)...

2-amino-6-phenyl-4-p...

3-aminobenzo[c][1,5]...

5-aminoisoquinolin-1...

2,4'-Methylenedianil...

4-(5-(4-aminophenyl)...

1,5-Naphthalenediami...

2-(4-Phenoxy-phenyl)...

8-Amino-6H,11H-inden...

9-Amino-6H,11H-inden...

6,7-Diphenyl-pteridi...

Benzidine

9-amino-7H-dibenzo[d...

TWS-119

2-(4-Amino-phenyl)-8...

4'-(Pyridin-4-ylmeth...

Proflavine

Proflavine

N-[4-(3-amino-1H-ind...

2,4'-Biphenyldiamine

2-(4-Amino-phenyl)-8...

3-(pyridin-4-yl)-1H-...

9H-beta-Carbolin-6-y...

3-(pyridin-4-yl)-1H-...

2-methyl-3-(pyridin-...

2-(pyridin-2-yl)-1H-...

4-(4-aminophenyl)-1H...

MN-25

MN-25

CUMYL-NBMINACA

CUMYL-NBMINACA

Testosterone isocapr...

JWH-398

JWH-398

L-759,656

L-759,656

L-759,656

JWH-182

FUB-144

FUB-144

JWH-210

JWH-210

Nufenoxole

Nufenoxole

CBS-0550

CBS-0550

JWH-185

JWH-185

MMB-FUBGACLONE

KM-233

KM-233

KM-233

HU-308

HU-433

PRS-211375 iv

HU-308

GW-405,833

GW-405,833

JWH-424

JWH-424

AB-001

AB-001

Ethylbenzyl-PeGACLON...

CUMYL-PEGACLONE

Tryptophol

mpa

2-MeO-MA

Methoxyphenamine

Methoxyphenamine

MM-GEA

6-Fluoro-AMT

6-Fluoro-AMT

5-Carbamoyl-T

[3H]5-CT