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

Gedocarnil

Check on drugmap

Gedocarnil

Check on wiki

2

SKF-97574

Check on drugmap

3

SDB-005

SDB-005

4

GNF-PF-4421

Check on drugmap

49.0%

5

JWH-098

JWH-098

49.0%

6

Methyl 9H-carbazole-...

Check on drugmap

49.0%

7

SKF-96067

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49.0%

8

3-butoxycarbonyl-4-q...

Check on drugmap

49.0%

9

PB-22

PB-22

49.0%

10

COOH

Check on drugmap

49.0%

11

3-ethoxycarbonyl-4-q...

Check on drugmap

49.0%

12

3-(3-Methyl-butoxy)-...

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49.0%

13

Abecarnil

Abecarnil

49.0%

14

Ethyl 6-iodo-9H-pyri...

Check on drugmap

48.9%

15

SR13668

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48.9%

16

3-EBC

Check on isomerdesign

3-Ethoxy-9H-beta-car...

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48.9%

17

6-benzyl-3-ethoxycar...

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48.9%

18

β-CCM

Check on isomerdesign

BETA-CCM

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48.9%

19

Sec-butyl 9H-pyrido[...

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48.9%

20

D-65476

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48.9%

21

6-benzyl-3-propoxyca...

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48.9%

22

Ethyl 3-(pyridin-4-y...

Check on drugmap

48.9%

23

ZK-91296

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48.9%

24

3-Butoxy-9H-beta-car...

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48.8%

25

3-Propoxy-9H-beta-ca...

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48.8%

26

ZK-93423

ZK-93423

ZK-93423

48.8%

27

1-(9H-beta-Carbolin-...

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48.7%

28

β-CCE

Check on isomerdesign

9H-beta-Carboline-3-...

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48.6%

29

NBBCC

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48.4%

30

βC-3-COOH Propyl est...

Check on isomerdesign

9H-beta-Carboline-3-...

Check on drugmap

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
  
  MTAI
  
  2
  
  N,N-Me-DMPEA
  
  3
  
  3-Hydroxy-4-methoxym...
  
  4
  
  N,N-Me-MDPEA
  
  Lobivine
  
  83.5%
  
  5
  
  PMMA
  
  4-MeO-MA
  
  Para-Methoxy-N-methy...
  
  83.5%
  
  6
  
  N-Et-3-HA
  
  83.4%
  
  7
  
  MHAT
  
  83.4%
  
  8
  
  3-MeO-MA
  
  3-Methoxymethampheta...
  
  83.4%
  
  9
  
  5-it
  
  5-API
  
  5-IT
  
  83.3%
  
  10
  
  DESMETHYL-M
  
  83.3%
  
  11
  
  NMT
  
  N-Methyltryptamine
  
  83.2%
  
  12
  
  HMMA
  
  83.1%
  
  13
  
  N,N-Dimethyldopamine
  
  N,N-Dimethyldopamine
  
  83.1%
  
  14
  
  3,4-HHMA
  
  83.1%
  
  15
  
  MM-GEA
  
  83.0%
  
  16
  
  4-MeNH-MA
  
  82.8%
  
  17
  
  3-Cl-PHA
  
  82.4%
  
  18
  
  MHMAOH
  
  82.4%
  
  19
  
  4-HO-3-MMC
  
  82.3%
- 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
  
  4-TIM
  
  3
  
  2Me3Ph glycidate
  
  4
  
  N-Me-DME
  
  88.4%
  
  5
  
  DESOXY
  
  DESOXY
  
  88.4%
  
  6
  
  Deterenol
  
  Deterenol
  
  88.4%
  
  7
  
  2C-D
  
  2c-d
  
  2C-D
  
  2C-D
  
  2C-D
  
  88.4%
  
  8
  
  1-(2,5-Dimethoxyphen...
  
  88.4%
  
  9
  
  1-(2-Methoxy-5-methy...
  
  88.4%
  
  10
  
  β-HO-2-M-5-MeA
  
  88.3%
  
  11
  
  3′-F-4-MAR
  
  88.2%
  
  12
  
  β-HO,Me-2,5-DMPEA
  
  88.2%
  
  13
  
  Tryptophol
  
  88.1%
  
  14
  
  4F-MAR
  
  4'-Fluoro-4-methylam...
  
  88.1%
  
  15
  
  1-(2,6-Dimethoxyphen...
  
  87.9%
  
  16
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  87.9%
  
  17
  
  β,3,4-TMPEA
  
  87.7%
  
  18
  
  BO3MM
  
  87.2%
- 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
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  2
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  3
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  4
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  38.9%
  
  5
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  38.7%
  
  6
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  38.6%
  
  7
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  38.6%
  
  8
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  38.6%
  
  9
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  38.5%
  
  10
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  38.5%
  
  11
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.4%
  
  12
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  38.3%
  
  13
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  38.3%
  
  14
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  38.3%
  
  15
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  38.3%
  
  16
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  38.3%
  
  17
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  38.3%
  
  18
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  38.3%
  
  19
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  38.3%
  
  20
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.2%
  
  21
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  37.8%
  
  22
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  37.7%
  
  23
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.3%
  
  24
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.1%
  
  25
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  36.9%
  
  26
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  36.8%
  
  27
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  36.7%
  
  28
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  36.7%
  
  29
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  35.9%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  35.9%
- 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

Aromatic OH-glucuronidation

Product:

InChI=1S/C17H25NO8/c...

Enzymes: EC 2.4.1.17

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C11H17NO3/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

Metabolite: InChI=1S/C10H15...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C11H17NO3/c...

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

Terminal desaturation

Product:

InChI=1S/C11H15NO2/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C10H12...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: Methylamine

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C10H15...

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

4'-Dehydroxylation of substituted benzene

Product:

Metabolite: InChI=1S/C11H17...

Metabolite: InChI=1S/C11H17...

Enzymes: Unspecified bacterial dehydroxylase

Reactions that metabolism produce from this molecule

Aromatic OH-glucuronidation

Product:

InChI=1S/C17H25NO8/c...

Enzymes: EC 2.4.1.17

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C11H17NO3/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

Metabolite: InChI=1S/C10H15...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C11H17NO3/c...

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

Terminal desaturation

Product:

InChI=1S/C11H15NO2/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C10H12...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: Methylamine

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C10H15...

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

4'-Dehydroxylation of substituted benzene

Product:

Metabolite: InChI=1S/C11H17...

Metabolite: InChI=1S/C11H17...

Enzymes: Unspecified bacterial dehydroxylase

4-HO-3-MeO-MA

4-Hydroxy-3-methoxym...

Similarities

Gedocarnil

Gedocarnil

SKF-97574

SDB-005

SDB-005

GNF-PF-4421

JWH-098

JWH-098

Methyl 9H-carbazole-...

SKF-96067

3-butoxycarbonyl-4-q...

PB-22

PB-22

COOH

3-ethoxycarbonyl-4-q...

3-(3-Methyl-butoxy)-...

Abecarnil

Abecarnil

Ethyl 6-iodo-9H-pyri...

SR13668

3-EBC

3-Ethoxy-9H-beta-car...

6-benzyl-3-ethoxycar...

β-CCM

BETA-CCM

Sec-butyl 9H-pyrido[...

D-65476

6-benzyl-3-propoxyca...

Ethyl 3-(pyridin-4-y...

ZK-91296

3-Butoxy-9H-beta-car...

3-Propoxy-9H-beta-ca...

ZK-93423

ZK-93423

ZK-93423

1-(9H-beta-Carbolin-...

β-CCE

9H-beta-Carboline-3-...

NBBCC

βC-3-COOH Propyl est...

9H-beta-Carboline-3-...

MTAI

N,N-Me-DMPEA

3-Hydroxy-4-methoxym...

N,N-Me-MDPEA

Lobivine

PMMA

4-MeO-MA

Para-Methoxy-N-methy...

N-Et-3-HA

MHAT

3-MeO-MA

3-Methoxymethampheta...

5-it

5-API

5-IT

DESMETHYL-M

NMT

N-Methyltryptamine

HMMA

N,N-Dimethyldopamine

N,N-Dimethyldopamine

3,4-HHMA

MM-GEA

4-MeNH-MA

3-Cl-PHA

MHMAOH

4-HO-3-MMC

MDHH-4

4-TIM

2Me3Ph glycidate

N-Me-DME

DESOXY

DESOXY

Deterenol

Deterenol

2C-D