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

MS436

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2

2-(phenylsulfonamido...

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3

2-(4-fluorophenylsul...

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4

NPS-1034

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49.1%

5

3-(9-Acridinylamino)...

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49.1%

6

N-Phenethyl-2-(tolue...

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49.1%

7

2-tosylanthracene-1,...

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49.1%

8

Mivebresib

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49.1%

9

HESPERADIN

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49.1%

10

2-(2-phenoxypyrimidi...

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49.1%

11

4-(4-methoxy-1H-indo...

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49.1%

12

GW-8510

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49.1%

13

N-(arylalkyl)-1H-ind...

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49.1%

14

1,5-di-substituted p...

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49.1%

15

SC-56525

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49.1%

16

N-Benzyl-2-(toluene-...

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49.1%

17

5-Methoxy-N-phenylbe...

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49.1%

18

E-6837

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E-6837

Check on wiki

49.1%

19

AZD2624

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49.1%

20

N-(arylalkyl)-1H-ind...

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49.1%

21

CVT-10216

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49.1%

22

GSK256066

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49.0%

23

4-(4-m-Tolylamino-ph...

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49.0%

24

PMID17600705C23

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49.0%

25

ABT-751

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49.0%

26

NSC-12999

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49.0%

27

5-methoxy-2-(4-(meth...

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49.0%

28

C188-9

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49.0%

29

BAY1161909

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49.0%

30

Amsacrine

Check on pubchem

Amsacrine

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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
  
  Orphenadrine
  
  Orphenadrine
  
  Orphenadrine
  
  Orphenadrine
  
  Orphenadrine
  
  2
  
  I-FLY
  
  3
  
  8-(Hydroxymethyl)-6-...
  
  4
  
  AL-38022A
  
  AL-38022A
  
  84.8%
  
  5
  
  3,6,2-2C-T-7
  
  84.8%
  
  6
  
  G-N
  
  84.7%
  
  7
  
  Nortilidine
  
  Nortilidine
  
  84.7%
  
  8
  
  Metheptazine
  
  Metheptazine
  
  84.7%
  
  9
  
  2-TFMDCK
  
  Trifluoromethyldesch...
  
  84.6%
  
  10
  
  Mazindol
  
  Mazindol
  
  Mazindol
  
  Mazindol
  
  84.6%
  
  11
  
  MDMPH
  
  84.6%
  
  12
  
  DOTB
  
  84.6%
  
  13
  
  Nomifensine
  
  Nomifensine
  
  Nomifensine
  
  Nomifensine
  
  84.6%
  
  14
  
  Properidine
  
  Properidine
  
  84.6%
  
  15
  
  Vabicaserin
  
  Vabicaserin
  
  Vabicaserin
  
  84.5%
  
  16
  
  PCB
  
  84.5%
  
  17
  
  2-Fluoro-2-Oxo-PCE
  
  84.3%
  
  18
  
  Morphine N-oxide
  
  Morphine-N-oxide
  
  84.3%
  
  19
  
  3,5-IDNNA-4
  
  83.9%
- 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
  
  Safrole
  
  Safrole
  
  2
  
  α-Isosafrole
  
  β-Isosafrole
  
  Isosafrole
  
  3
  
  β-HO-2-M-5-MeA
  
  4
  
  2Me3Ph glycidate
  
  88.6%
- 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
  
  tiletamine
  
  Tiletamine
  
  Tiletamine
  
  Tiletamine
  
  2
  
  2c-ip
  
  2C-IP
  
  2C-iP
  
  3
  
  MXPr
  
  MXPr
  
  Methoxpropamine
  
  4
  
  Isopropylphenidate
  
  isopropylphenidate
  
  IPH
  
  Isopropylphénidate
  
  Isopropylphenidate
  
  37.5%
  
  5
  
  Mexedrone
  
  mexedrone
  
  Mexedrone
  
  Mexedrone
  
  Mexedrone
  
  37.5%
  
  6
  
  3,6-dmpm
  
  3,6-DMPM
  
  2-Phenyl-3,6-dimethy...
  
  37.5%
  
  7
  
  mbdb
  
  METHYL-J
  
  MBDB
  
  37.5%
  
  8
  
  hexobarbital
  
  Hexobarbital
  
  Hexobarbital
  
  37.5%
  
  9
  
  Butylone
  
  butylone
  
  Butylone
  
  Butylone
  
  Butylone
  
  37.4%
  
  10
  
  cloxazolam
  
  Cloxazolam
  
  Cloxazolam
  
  37.3%
  
  11
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.3%
  
  12
  
  2-methylamphetamine
  
  2-Methylamphetamine
  
  Ortetamine
  
  37.3%
  
  13
  
  isoproscaline
  
  Isoproscaline
  
  37.3%
  
  14
  
  dimemebfe
  
  Dimemebfe
  
  Dimemebfe
  
  37.3%
  
  15
  
  buphedrone
  
  Buphedrone
  
  Buphedrone
  
  37.3%
  
  16
  
  1,3-DMAA
  
  dmaa
  
  DMAA
  
  1,3-Dimethylpentylam...
  
  Methylhexanamine
  
  37.3%
  
  17
  
  3-Me-PCPy
  
  3-Methyl-PCPy
  
  3-Methyl-PCPy
  
  37.3%
  
  18
  
  indapex
  
  2-Methyl-5-MeO-DMT
  
  5-MeO-2-TMT
  
  37.3%
  
  19
  
  eflea
  
  EFLEA
  
  37.3%
  
  20
  
  Galantamine
  
  Galanthamine
  
  Galantamin
  
  Galantamine
  
  Galantamine
  
  Galantamine
  
  37.3%
  
  21
  
  Bufotenin
  
  Bufotenin
  
  bufotenine
  
  Bufotenin
  
  37.3%
  
  22
  
  Psilocin
  
  psilocin
  
  Psilocin
  
  Psilocin
  
  PSILOCIN
  
  Psilocin
  
  37.3%
  
  23
  
  N-Ethylhexedrone
  
  hexen
  
  NEH
  
  N-éthylhexedrone
  
  N-Ethylhexedrone
  
  37.3%
  
  24
  
  Amobarbital
  
  amobarbital
  
  Amobarbital
  
  Amobarbital
  
  Amobarbital
  
  Amobarbital
  
  37.3%
  
  25
  
  Picamilon
  
  picamilon
  
  Picamilon
  
  PIKAMILONE
  
  Picamilon
  
  37.3%
  
  26
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  36.5%
  
  27
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  36.4%
  
  28
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  35.9%
  
  29
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  35.4%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  33.3%
- 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/C22H28N2O7/...

Enzymes: EC 2.4.1.17

Sulfation of secondary alcohol

Product:

InChI=1S/C16H20N2O4S...

Enzymes: EC 2.8.2.2

Oxidation of secondary alcohol to ketone

Product:

InChI=1S/C16H18N2O/c...

Enzymes: CYP1A2, CYP2C9, CYP2C19

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of alicyclic tertiary amine

Product:

InChI=1S/C15H18N2O/c...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP1A2

Hydroxylation of alicyclic tertiary carbon

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP1A2

Hydroxylation of penultimate aliphatic tertiary carbon

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

Hydroxylation of methyl carbon adjacent to aliphatic ring

Product:

InChI=1S/C16H20N2O2/...

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

Reactions that metabolism produce from this molecule

Alkyl-OH-glucuronidation

Product:

InChI=1S/C22H28N2O7/...

Enzymes: EC 2.4.1.17

Sulfation of secondary alcohol

Product:

InChI=1S/C16H20N2O4S...

Enzymes: EC 2.8.2.2

Oxidation of secondary alcohol to ketone

Product:

InChI=1S/C16H18N2O/c...

Enzymes: CYP1A2, CYP2C9, CYP2C19

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of alicyclic tertiary amine

Product:

InChI=1S/C15H18N2O/c...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP1A2

Hydroxylation of alicyclic tertiary carbon

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP1A2

Hydroxylation of penultimate aliphatic tertiary carbon

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

Product:

InChI=1S/C16H20N2O2/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

Hydroxylation of methyl carbon adjacent to aliphatic ring

Product:

InChI=1S/C16H20N2O2/...

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

6,8β-Dimethylergolin...

Fumigaclavine B

Similarities

MS436

2-(phenylsulfonamido...

2-(4-fluorophenylsul...

NPS-1034

3-(9-Acridinylamino)...

N-Phenethyl-2-(tolue...

2-tosylanthracene-1,...

Mivebresib

HESPERADIN

2-(2-phenoxypyrimidi...

4-(4-methoxy-1H-indo...

GW-8510

N-(arylalkyl)-1H-ind...

1,5-di-substituted p...

SC-56525

N-Benzyl-2-(toluene-...

5-Methoxy-N-phenylbe...

E-6837

E-6837

AZD2624

N-(arylalkyl)-1H-ind...

CVT-10216

GSK256066

4-(4-m-Tolylamino-ph...

PMID17600705C23

ABT-751

NSC-12999

5-methoxy-2-(4-(meth...

C188-9

BAY1161909

Amsacrine

Amsacrine

Orphenadrine

Orphenadrine

Orphenadrine

Orphenadrine

Orphenadrine

I-FLY

8-(Hydroxymethyl)-6-...

AL-38022A

AL-38022A

3,6,2-2C-T-7

G-N

Nortilidine

Nortilidine

Metheptazine

Metheptazine

2-TFMDCK

Trifluoromethyldesch...

Mazindol

Mazindol

Mazindol

Mazindol

MDMPH

DOTB

Nomifensine

Nomifensine

Nomifensine

Nomifensine

Properidine

Properidine

Vabicaserin

Vabicaserin

Vabicaserin

PCB

2-Fluoro-2-Oxo-PCE

Morphine N-oxide

Morphine-N-oxide

3,5-IDNNA-4

Safrole

Safrole

α-Isosafrole

β-Isosafrole

Isosafrole

β-HO-2-M-5-MeA

2Me3Ph glycidate

tiletamine