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

Benzene sulfonamide ...

Check on drugmap

2

PMID19632837C17f

Check on drugmap

3

Quinazolinone deriva...

Check on drugmap

4

SB-706375

Check on drugmap

49.1%

5

WH-4-023

Check on drugmap

49.1%

6

Quinazolinone deriva...

Check on drugmap

49.1%

7

WZ4003

Check on drugmap

49.1%

8

GSK-894281

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49.1%

9

Benzene sulfonamide ...

Check on drugmap

49.1%

10

BGJ398

Check on drugmap

49.1%

11

SB-357134

Check on drugmap

SB-357134

Check on wiki

49.1%

12

SB-756050

Check on drugmap

49.1%

13

GSK494581A

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49.1%

14

ASP3026

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49.1%

15

[125I]SB-258585

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[125I]SB-258585

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SB-258585

Check on wiki

49.1%

16

Tolafentrine

Check on drugmap

49.1%

17

Delavirdine

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49.1%

18

Taprizosin

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49.1%

19

ITX-5061

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ITX-5061

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49.1%

20

LDN-214117

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49.1%

21

SB-214111

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49.1%

22

AZD5985

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49.1%

23

S-555739

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49.1%

24

Ceritinib

Check on drugmap

49.1%

25

NVP-TAE684

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49.1%

26

SB-271046

SB-271046

SB-271046

49.0%

27

BVT-74316

Check on drugmap

49.0%

28

SB399885

Check on drugmap

SB-399885

Check on wiki

48.9%

29

PRX-07034

Check on drugmap

48.0%

30

PRX-07034

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
  
  2-NH2-4,5-DMA
  
  2
  
  4-BPP
  
  3
  
  2-Amino-1-(3,4-dieth...
  
  4
  
  5-APB
  
  5-apb
  
  5-APB
  
  5-APB
  
  5-APB
  
  84.8%
  
  5
  
  3,5-Me-PHA
  
  84.7%
  
  6
  
  ME
  
  Metaescaline
  
  84.7%
  
  7
  
  TeMPEA-2
  
  84.7%
  
  8
  
  2-BZPD
  
  2-Benzylpiperidine
  
  84.7%
  
  9
  
  2-(7-Methoxy-2H-1,3-...
  
  84.7%
  
  10
  
  4-TM
  
  84.7%
  
  11
  
  2-IMC
  
  84.7%
  
  12
  
  MeOPP
  
  Para-Methoxyphenylpi...
  
  84.6%
  
  13
  
  2-(6-Methoxy-2H-1,3-...
  
  84.6%
  
  14
  
  DESMETHYL-M
  
  84.5%
  
  15
  
  Anhalinine
  
  84.2%
  
  16
  
  2C-D
  
  2c-d
  
  2C-D
  
  2C-D
  
  2C-D
  
  84.2%
  
  17
  
  DESOXY
  
  DESOXY
  
  84.1%
  
  18
  
  DH-α-Et-PEA
  
  84.1%
  
  19
  
  β-HO-TMA
  
  83.0%
- 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
  
  2Me3Ph glycidate
  
  2
  
  N-Me-DME
- 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
  
  Butylone
  
  butylone
  
  Butylone
  
  Butylone
  
  Butylone
  
  2
  
  cloxazolam
  
  Cloxazolam
  
  Cloxazolam
  
  3
  
  indapex
  
  2-Methyl-5-MeO-DMT
  
  5-MeO-2-TMT
  
  4
  
  eflea
  
  EFLEA
  
  37.7%
  
  5
  
  isoproscaline
  
  Isoproscaline
  
  37.7%
  
  6
  
  dimemebfe
  
  Dimemebfe
  
  Dimemebfe
  
  37.7%
  
  7
  
  buphedrone
  
  Buphedrone
  
  Buphedrone
  
  37.7%
  
  8
  
  2-methylamphetamine
  
  2-Methylamphetamine
  
  Ortetamine
  
  37.7%
  
  9
  
  3-Me-PCPy
  
  3-Methyl-PCPy
  
  3-Methyl-PCPy
  
  37.7%
  
  10
  
  1,3-DMAA
  
  dmaa
  
  DMAA
  
  1,3-Dimethylpentylam...
  
  Methylhexanamine
  
  37.7%
  
  11
  
  N-Ethylhexedrone
  
  hexen
  
  NEH
  
  N-éthylhexedrone
  
  N-Ethylhexedrone
  
  37.6%
  
  12
  
  Picamilon
  
  picamilon
  
  Picamilon
  
  PIKAMILONE
  
  Picamilon
  
  37.6%
  
  13
  
  Amobarbital
  
  amobarbital
  
  Amobarbital
  
  Amobarbital
  
  Amobarbital
  
  Amobarbital
  
  37.6%
  
  14
  
  Bufotenin
  
  Bufotenin
  
  bufotenine
  
  Bufotenin
  
  37.6%
  
  15
  
  Psilocin
  
  psilocin
  
  Psilocin
  
  Psilocin
  
  PSILOCIN
  
  Psilocin
  
  37.6%
  
  16
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.6%
  
  17
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.6%
  
  18
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  37.6%
  
  19
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.6%
  
  20
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.6%
  
  21
  
  Galantamine
  
  Galanthamine
  
  Galantamin
  
  Galantamine
  
  Galantamine
  
  Galantamine
  
  37.6%
  
  22
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  37.5%
  
  23
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  37.5%
  
  24
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  37.3%
  
  25
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  37.1%
  
  26
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  36.3%
  
  27
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  36.2%
  
  28
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  35.1%
  
  29
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  34.9%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  32.6%
- 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

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C12H19NO5/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C11H17NO4/c...

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

O-Dealkylation

Product:

InChI=1S/C11H17NO4/c...

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

O-Dealkylation of dialkylether

Product:

Metabolite: InChI=1S/C11H17...

Enzymes: CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4

Reactions that metabolism produce from this molecule

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C12H19NO5/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C11H17NO4/c...

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

O-Dealkylation

Product:

InChI=1S/C11H17NO4/c...

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

O-Dealkylation of dialkylether

Product:

Metabolite: InChI=1S/C11H17...

Enzymes: CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4

BOM

BOM (psychedelic)

Similarities

Benzene sulfonamide ...

PMID19632837C17f

Quinazolinone deriva...

SB-706375

WH-4-023

Quinazolinone deriva...

WZ4003

GSK-894281

Benzene sulfonamide ...

BGJ398

SB-357134

SB-357134

SB-756050

GSK494581A

ASP3026

[125I]SB-258585

[125I]SB-258585

SB-258585

Tolafentrine

Delavirdine

Taprizosin

ITX-5061

ITX-5061

LDN-214117

SB-214111

AZD5985

S-555739

Ceritinib

NVP-TAE684

SB-271046

SB-271046

SB-271046

BVT-74316

SB399885

SB-399885

PRX-07034

PRX-07034

2-NH2-4,5-DMA

4-BPP

2-Amino-1-(3,4-dieth...

5-APB

5-apb

5-APB

5-APB

5-APB

3,5-Me-PHA

ME

Metaescaline

TeMPEA-2

2-BZPD

2-Benzylpiperidine

2-(7-Methoxy-2H-1,3-...

4-TM

2-IMC

MeOPP

Para-Methoxyphenylpi...

2-(6-Methoxy-2H-1,3-...

DESMETHYL-M

Anhalinine

2C-D

2c-d

2C-D

2C-D

2C-D

DESOXY

DESOXY

DH-α-Et-PEA

β-HO-TMA

2Me3Ph glycidate

N-Me-DME

Butylone

butylone

Butylone

Butylone

Butylone

cloxazolam

Cloxazolam