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

3,5-Diaminonitrobenz...

Check on pubchem

2

2-Methoxy-5-nitroani...

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3

4-Nitrobenzene-1,2-d...

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4

2-[1-(4-CHLORO-PHENY...

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49.1%

5

4-Chloro-2,6-dinitro...

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49.1%

6

1,2-Benzenediamine, ...

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49.0%

7

1-Chloro-2,4-dinitro...

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49.0%

8

2-Nitro-P-phenylened...

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49.0%

9

4-Nitro-m-phenylened...

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49.0%

10

2,3-Dichloronitroben...

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49.0%

11

4-Amino-2-nitropheno...

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49.0%

12

1-Chloro-4-nitrobenz...

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49.0%

13

4-Nitro-o-phenylened...

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49.0%

14

2,4-Dichloronitroben...

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49.0%

15

1,4-Dichloro-2-nitro...

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49.0%

16

3,4-Dichloronitroben...

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49.0%

17

2-Chloro-4-nitrotolu...

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49.0%

18

1-Chloro-2-nitrobenz...

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49.0%

19

2-Amino-5-nitropheno...

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49.0%

20

2-Amino-4-nitropheno...

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49.0%

21

1-Chloro-3-nitrobenz...

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49.0%

22

4-Nitroaniline

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49.0%

23

2-Methyl-5-nitroanil...

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48.9%

24

2,6-Dichloro-4-nitro...

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48.9%

25

2-Nitroaniline

Check on pubchem

48.9%

26

3-Nitroaniline

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48.9%

27

4-Chloro-3-nitroanil...

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48.4%

28

4-Chloro-2-nitroanil...

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48.3%

29

2-Chloro-4-nitroanil...

Check on pubchem

0.0%

30

2-Chloro-5-nitroanil...

Check on pubchem

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
  
  4CN-AB-BUTICA
  
  2
  
  α-PCYP
  
  Α-PCYP
  
  3
  
  Canadine
  
  4
  
  Delucemine
  
  Delucemine
  
  Delucemine
  
  85.6%
  
  5
  
  3-MeO-PCE
  
  3-meo-pce
  
  3-MeO-PCE
  
  3-MeO-PCE
  
  3-MeO-PCE
  
  85.6%
  
  6
  
  Nordoxepin
  
  Nordoxepin
  
  85.6%
  
  7
  
  SKF-77434
  
  SKF-77,434
  
  85.5%
  
  8
  
  25C-NBF
  
  85.5%
  
  9
  
  URB-597
  
  Org-231295
  
  URB597
  
  85.5%
  
  10
  
  5-EtO-MIPT
  
  85.5%
  
  11
  
  Benfluorex
  
  Benfluorex
  
  85.5%
  
  12
  
  N,N-Dimethyllysergam...
  
  Dimethyllysergamide
  
  85.5%
  
  13
  
  25TFM-NBOMe
  
  25TFM-NBOMe
  
  85.4%
  
  14
  
  Promethazine
  
  promethazine
  
  Promethazine
  
  Promethazine
  
  Promethazine
  
  Promethazine
  
  85.4%
  
  15
  
  Faxeladol
  
  Faxeladol
  
  85.4%
  
  16
  
  5-APB-NBOMe
  
  85.3%
  
  17
  
  6,8β-Dimethylergolin...
  
  Fumigaclavine A
  
  85.1%
  
  18
  
  Pridopidine
  
  Pridopidine
  
  85.1%
  
  19
  
  CL-218,872
  
  CI-218872
  
  84.2%
- 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
  
  4-TM
  
  2
  
  N-Me-3-DESMETHYL
  
  3
  
  1-(2,6-Dimethoxyphen...
  
  4
  
  N-Methylmetanephrine
  
  88.6%
  
  5
  
  DESMETHYL-M
  
  88.6%
  
  6
  
  Tryptophol
  
  88.6%
  
  7
  
  4C-MAR
  
  88.6%
  
  8
  
  2C-TMA-5
  
  88.6%
  
  9
  
  ψ-2C-T
  
  88.6%
  
  10
  
  N-Me-DMPEA-3
  
  88.6%
  
  11
  
  N,N-Me-2,5-HMPEA
  
  88.6%
  
  12
  
  2C-SE
  
  2C-Se
  
  88.6%
  
  13
  
  BODM
  
  88.6%
  
  14
  
  1-(3,5-Dimethoxyphen...
  
  88.6%
  
  15
  
  β,3,4-TMPEA
  
  88.6%
  
  16
  
  BO3MM
  
  88.6%
  
  17
  
  4-FPO
  
  88.5%
  
  18
  
  5-Carbamoyl-T
  
  [3H]5-CT
  
  5-Carboxamidotryptam...
  
  88.5%
  
  19
  
  N-Methylhomoveratryl...
  
  88.5%
  
  20
  
  N-Me-3,5-DMPEA
  
  88.5%
- 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
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  2
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  3
  
  Methiopropamine
  
  Methiopropamine
  
  Méthiopropamine
  
  Methiopropamine
  
  4
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  34.9%
  
  5
  
  1,4-Butanediol
  
  1,4-butanediol
  
  1,4-Butanediol
  
  1,4-Butanediol
  
  1,4-butanediol
  
  1,4-Butanediol
  
  1,4-Butanediol
  
  34.4%
  
  6
  
  1cP-AL-LAD
  
  1-(Cyclopropanecarbo...
  
  1cP-AL-LAD
  
  32.5%
  
  7
  
  4-mpd
  
  4-Methylpentedrone
  
  4-Methylpentedrone
  
  32.0%
  
  8
  
  4-ho-mpmi
  
  Lucigenol
  
  4-HO-MPMI
  
  31.6%
  
  9
  
  Creatine
  
  Creatine
  
  Creatine ALS-08
  
  31.3%
  
  10
  
  2-Fluorodeschloroket...
  
  2-fdck
  
  2-FDCK
  
  2-Fluorodeschloroket...
  
  2-Fluorodeschloroket...
  
  31.3%
  
  11
  
  a-pvt
  
  α-PVT
  
  Alpha-Pyrrolidinopen...
  
  31.3%
  
  12
  
  MDPV
  
  mdpv
  
  MDPV
  
  Methylenedioxypyrova...
  
  MDPV
  
  Methylenedioxypyrova...
  
  31.1%
  
  13
  
  Ketamine
  
  ketamine
  
  Ketamine
  
  Ketamine
  
  Kétamine
  
  Ketamine
  
  Ketamine
  
  Arketamine
  
  Esketamine
  
  31.1%
  
  14
  
  4-fluoropentedrone
  
  4F-Pentedrone
  
  31.0%
  
  15
  
  d2pm
  
  D2PM
  
  Diphenylprolinol
  
  30.9%
  
  16
  
  Desomorphine
  
  Desomorphine
  
  Desomorphine
  
  Desomorphine
  
  30.9%
  
  17
  
  SAM-e
  
  Ademetionine
  
  30.8%
  
  18
  
  4-HO-EPT
  
  4-ho-ept
  
  4-HO-EPT
  
  4-HO-EPT
  
  4-HO-EPT
  
  30.8%
  
  19
  
  A-PHP
  
  alpha-php
  
  α-PHP
  
  A-PHP
  
  Alpha-Pyrrolidinohex...
  
  30.8%
  
  20
  
  nitrazolam
  
  Nitrazolam
  
  Nitrazolam
  
  30.8%
  
  21
  
  nefiracetam
  
  Nefiracetam
  
  Nefiracetam
  
  30.8%
  
  22
  
  methylmorphenate
  
  Methylmorphenate
  
  30.8%
  
  23
  
  6-eapb
  
  6-EAPB
  
  30.7%
  
  24
  
  Bromo-DragonFLY
  
  bromo-dragonfly
  
  DOB-dragonFLY
  
  Bromo-DragonFLY
  
  Bromo-DragonFLY
  
  30.7%
  
  25
  
  N-Methyl-Cyclazodone
  
  N-Methylcyclazodone
  
  30.7%
  
  26
  
  Theanine
  
  l-theanine
  
  L-Theanine
  
  Théanine
  
  Theanine
  
  30.7%
  
  27
  
  3-Cl-PCP
  
  3-Cl-PCP
  
  3-Chloro-PCP
  
  30.7%
  
  28
  
  mexamine
  
  5-MeO-T
  
  5-METHOXYTRYPTAMINE
  
  5-Methoxytryptamine
  
  30.7%
  
  29
  
  phentermine
  
  Phentermine
  
  Phentermine
  
  Phentermine
  
  Phentermine
  
  30.7%
  
  30
  
  4-ho-mcpt
  
  29.4%
- 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

Alkyl-OH-glucuronidation

Product:

InChI=1S/C25H22F3N3O...

Enzymes: EC 2.4.1.17

O-Dealkylation

Product:

InChI=1S/C12H9F3N2O3...

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

O-Dealkylation

Product:

Metabolite: InChI=1S/C7H5NO...

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

Hydroxylation of terminal methyl

Product:

Metabolite: InChI=1S/C19H14...

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

Degradation of nitrile to carboxamide

Product:

InChI=1S/C19H16F3N3O...

Enzymes: EC 4.2.1.84

Degradation of nitrile to carboxamide

Product:

InChI=1S/C19H16F3N3O...

Enzymes: EC 4.2.1.84

Degradation of nitrile to carboxylic acid

Product:

InChI=1S/C19H15F3N2O...

Enzymes: EC 3.5.5.1

Degradation of nitrile to carboxylic acid

Product:

InChI=1S/C19H15F3N2O...

Enzymes: EC 3.5.5.1

Reactions that metabolism produce from this molecule

Alkyl-OH-glucuronidation

Product:

InChI=1S/C25H22F3N3O...

Enzymes: EC 2.4.1.17

O-Dealkylation

Product:

InChI=1S/C12H9F3N2O3...

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

O-Dealkylation

Product:

Metabolite: InChI=1S/C7H5NO...

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

Hydroxylation of terminal methyl

Product:

Metabolite: InChI=1S/C19H14...

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

Degradation of nitrile to carboxamide

Product:

InChI=1S/C19H16F3N3O...

Enzymes: EC 4.2.1.84

Degradation of nitrile to carboxamide

Product:

InChI=1S/C19H16F3N3O...

Enzymes: EC 4.2.1.84

Degradation of nitrile to carboxylic acid

Product:

InChI=1S/C19H15F3N2O...

Enzymes: EC 3.5.5.1

Degradation of nitrile to carboxylic acid

Product:

InChI=1S/C19H15F3N2O...

Enzymes: EC 3.5.5.1

Enobosarm

Similarities

3,5-Diaminonitrobenz...

2-Methoxy-5-nitroani...

4-Nitrobenzene-1,2-d...

2-[1-(4-CHLORO-PHENY...

4-Chloro-2,6-dinitro...

1,2-Benzenediamine, ...

1-Chloro-2,4-dinitro...

2-Nitro-P-phenylened...

4-Nitro-m-phenylened...

2,3-Dichloronitroben...

4-Amino-2-nitropheno...

1-Chloro-4-nitrobenz...

4-Nitro-o-phenylened...

2,4-Dichloronitroben...

1,4-Dichloro-2-nitro...

3,4-Dichloronitroben...

2-Chloro-4-nitrotolu...

1-Chloro-2-nitrobenz...

2-Amino-5-nitropheno...

2-Amino-4-nitropheno...

1-Chloro-3-nitrobenz...

4-Nitroaniline

2-Methyl-5-nitroanil...

2,6-Dichloro-4-nitro...

2-Nitroaniline

3-Nitroaniline

4-Chloro-3-nitroanil...

4-Chloro-2-nitroanil...

2-Chloro-4-nitroanil...

2-Chloro-5-nitroanil...

4CN-AB-BUTICA

α-PCYP

Α-PCYP

Canadine

Delucemine

Delucemine

Delucemine

3-MeO-PCE

3-meo-pce

3-MeO-PCE

3-MeO-PCE

3-MeO-PCE

Nordoxepin

Nordoxepin

SKF-77434

SKF-77,434

25C-NBF

URB-597

Org-231295

URB597

5-EtO-MIPT

Benfluorex

Benfluorex

N,N-Dimethyllysergam...

Dimethyllysergamide

25TFM-NBOMe

25TFM-NBOMe

Promethazine

promethazine

Promethazine

Promethazine

Promethazine

Promethazine

Faxeladol

Faxeladol

5-APB-NBOMe

6,8β-Dimethylergolin...

Fumigaclavine A

Pridopidine

Pridopidine

CL-218,872

CI-218872

4-TM

N-Me-3-DESMETHYL

1-(2,6-Dimethoxyphen...

N-Methylmetanephrine

DESMETHYL-M

Tryptophol