Similitudes

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.

• Compuestos estructuralmente más similares. El porcentaje es una medida de cuán estructuralmente similares son esas moléculas, lo cual a menudo está fuertemente correlacionado con sus efectos.
  1

  

  1,1-Dimethylhydrazin...

  Verificar en pubchem

  

  2

  

  Dimetilan

  Verificar en pubchem

  

  3

  

  3-(4-bromophenyl)-1,...

  Verificar en drugmap

  

  4

  

  Disulfiram

  Verificar en pubchem

  

  Disulfiram

  Verificar en drugmap

  

  Disulfiram

  Verificar en drugmap

  

  Disulfiram

  Verificar en wiki

  49.6%

  ---

  5

  

  Sulfiram

  Verificar en wiki

  49.6%

  ---

  6

  

  Ethylxanthate

  Verificar en pubchem

  49.6%

  ---

  7

  

  Dimethylcarbamoyl ch...

  Verificar en pubchem

  49.6%

  ---

  8

  

  1,1-Dimethylurea

  Verificar en pubchem

  49.6%

  ---

  9

  

  Nickel(II) dibutyldi...

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  49.6%

  ---

  10

  

  Sodium dibutyldithio...

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  49.6%

  ---

  11

  

  Zinc dibutyldithioca...

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  49.6%

  ---

  12

  

  Tetramethylurea

  Verificar en pubchem

  49.6%

  ---

  13

  

  Diamide

  Verificar en drugmap

  49.6%

  ---

  14

  

  Proxan-sodium

  Verificar en pubchem

  49.6%

  ---

  15

  

  Potassium bis(2-hydr...

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  49.6%

  ---

  16

  

  Trimethylthiourea

  Verificar en pubchem

  49.6%

  ---

  17

  

  Carbamodithioic acid...

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  49.5%

  ---

  18

  

  Thiram

  Verificar en pubchem

  

  NSC-1771

  Verificar en drugmap

  49.5%

  ---

  19

  

  Tetramethylthiourea

  Verificar en pubchem

  49.5%

  ---

  20

  

  Selenium dimethyldit...

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  49.5%

  ---

  21

  

  Sodium diethyldithio...

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  49.5%

  ---

  22

  

  N,N-diethylcarbamodi...

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  49.5%

  ---

  23

  

  Cadmium diethyldithi...

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  49.5%

  ---

  24

  

  Zinc diethyldithioca...

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  49.5%

  ---

  25

  

  Tetramethylthiuram m...

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  49.4%

  ---

  26

  

  Potassium dimethyldi...

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  49.0%

  ---

  27

  

  Sodium dimethyldithi...

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  48.9%

  ---

  28

  

  Bis(dimethyldithioca...

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  48.5%

  ---

  29

  

  Ziram

  Verificar en pubchem

  48.4%

  ---

  30

  

  Ferbam

  Verificar en pubchem

  0.0%

  ---

• Similitudes calculadas en base a las afinidades de las moléculas con el sitio de acoplamiento de proteínas seleccionado.
  Afinidades similaresMoléculas similares con baja afinidad dopaminérgicaLess addictive similar molecules bisPerfil de Afinidades
  • Lista de compuestos que tienen las afinidades de sitios de acoplamiento más similares. El porcentaje es una medida de cuán similares son las afinidades de unión de las moléculas, lo que debería ser un indicador de cuán similarmente interactúan con el cerebro.
    1

    

    Reboxetine

    

    Reboxetine

    

    Reboxetine

    

    Reboxetine

    

    Esreboxetine

    

    2

    

    SKF-38393

    

    SKF 38393

    

    SKF-38,393

    

    3

    

    PPhA

    

    4

    

    MMMP

    84.7%

    ---

    5

    

    4-NO2-MPH

    84.6%

    ---

    6

    

    Cardamomin

    84.6%

    ---

    7

    

    Oxaflozane

    

    Oxaflozane

    84.6%

    ---

    8

    

    3C-BZ

    

    3C-BZ

    84.6%

    ---

    9

    

    MDMPH

    84.6%

    ---

    10

    

    ED-pyr-A

    84.4%

    ---

    11

    

    Unifiram

    

    Unifiram

    84.2%

    ---

    12

    

    5-IPrO-AMT

    84.1%

    ---

    13

    

    4-MeO-α-PVP

    

    4'-Methoxy-α-pyrroli...

    84.1%

    ---

    14

    

    Fluorotropacocaine

    

    3-(p-Fluorobenzoylox...

    84.0%

    ---

    15

    

    4f-pvp

    

    4F-PVP

    

    1-(4-fluorophenyl)-2...

    

    4'-Fluoro-α-pyrrolid...

    84.0%

    ---

    16

    

    Ro-60-0213

    84.0%

    ---

    17

    

    2-Fluorotropocaine

    83.9%

    ---

    18

    

    3,5-IDNNA-4

    83.7%

    ---

    19

    

    HDMP-29

    83.7%

    ---

  • Lista de compuestos que tienen las afinidades de sitios de acoplamiento más similares y también tienen interacciones altas con receptores de dopamina. Esto es, por lo tanto, un indicador de cuánto estimula esta molécula los receptores de dopamina.
    1

    

    F2-MDA

    

    DiFMDA

    

    2

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    

    3

    

    pTFMPP

    

    1-(4-(Trifluoromethy...

    

    4

    

    2Me3Ph glycidate

    88.5%

    ---

    5

    

    BO3E

    88.5%

    ---

    6

    

    4B-MAR

    88.5%

    ---

    7

    

    4-FPO

    88.5%

    ---

    8

    

    BO3MA

    88.5%

    ---

    9

    

    2,3-HMeMMPEA

    88.4%

    ---

    10

    

    DESMETHYL-M

    88.4%

    ---

    11

    

    4F-MAR

    

    4'-Fluoro-4-methylam...

    88.4%

    ---

    12

    

    HMMA

    88.4%

    ---

    13

    

    3′-F-4-MAR

    88.3%

    ---

    14

    

    1-(3,5-Dimethoxyphen...

    88.3%

    ---

    15

    

    IM

    

    Isomescaline

    88.3%

    ---

    16

    

    β,3,4-TMPEA

    88.3%

    ---

    17

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    88.3%

    ---

    18

    

    N-Methylhomoveratryl...

    88.3%

    ---

    19

    

    4C-MAR

    88.2%

    ---

    20

    

    N-Me-3,5-DMPEA

    88.1%

    ---

  • 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

    

    Meprobamate

    

    Meprobamate

    

    Meprobamate

    

    Meprobamate

    

    2

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    

    3

    

    Memantine

    

    memantine

    

    Memantine

    

    Memantine

    

    Memantine

    

    Memantine

    

    4

    

    oxazepam

    

    Oxazepam

    

    Oxazepam

    

    Oxazepam

    41.7%

    ---

    5

    

    JWH-018

    

    JWH-018

    

    1-Pentyl-3-(1-naphth...

    

    JWH-018

    41.7%

    ---

    6

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    41.6%

    ---

    7

    

    MET

    

    met

    

    Methionine

    

    MET

    

    D-Methionine

    41.6%

    ---

    8

    

    PRO-LAD

    

    pro-lad

    

    PRO-LAD

    

    PRO-LAD

    

    PRO-LAD

    41.5%

    ---

    9

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    41.4%

    ---

    10

    

    ibuprofen

    

    Ibuprofen

    

    Dexibuprofen

    41.4%

    ---

    11

    

    1cP-MiPLA

    

    1cP-MIPLA

    41.4%

    ---

    12

    

    aleph

    

    ALEPH

    

    Aleph (psychedelic)

    41.4%

    ---

    13

    

    diclofensine

    

    Diclofensine

    

    Diclofensine

    41.3%

    ---

    14

    

    methoxyketamine

    

    2-MDCK

    41.2%

    ---

    15

    

    TMA-6

    

    tma-6

    

    TMA-6

    

    TMA-6

    41.2%

    ---

    16

    

    Alcohol

    

    alcohol

    

    Ethanol

    

    Ethanol

    

    Ethanol

    

    Alcohols (medicine)

    

    Alcohol (drug)

    41.1%

    ---

    17

    

    fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    41.1%

    ---

    18

    

    4-fpp

    

    pFPP

    

    Para-Fluorophenylpip...

    41.0%

    ---

    19

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    41.0%

    ---

    20

    

    Naloxone

    

    3,14-Dihydroxy-17-(p...

    

    Naloxone

    

    Naloxone

    

    Naloxone

    40.8%

    ---

    21

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    40.8%

    ---

    22

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    40.8%

    ---

    23

    

    methoxypiperamide

    

    Methoxypiperamide

    

    Methoxypiperamide

    40.6%

    ---

    24

    

    fluvoxamine

    

    Fluvoxamine

    

    Fluvoxamine

    

    Fluvoxamine

    39.9%

    ---

    25

    

    Thujone

    

    Thujone

    39.0%

    ---

    26

    

    Fasoracetam

    

    fasoracetam

    

    Fasoracetam

    

    FASORACETAM

    39.0%

    ---

    27

    

    Acetylfentanyl

    

    acetylfentanyl

    

    Acetylfentanyl

    

    Acétylfentanyl

    

    Acetylfentanyl

    38.7%

    ---

    28

    

    Choline bitartrate

    

    Choline bitartrate

    38.1%

    ---

    29

    

    Thebaine

    

    Thebaine

    

    THEBAINE

    

    Thebaine

    34.7%

    ---

    30

    

    propylphenidate

    

    PPH

    

    Propylphenidate

    33.9%

    ---

  • Afinidades de unión con una lista de 34 sitios de acoplamiento predefinidos. Estas afinidades se utilizan para calcular las similitudes de interacciones.
    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
• Interacción de esta molécula con el metabolismo ?
  Reacciones que metabolizan esta molécula

  N-Oxidation of alicyclic tertiary amine

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2

  Hydroxylation of aromatic carbon ortho to halide group

  Producto:

  InChI=1S/C14H17BrN2O...

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

  Hydroxylation of aromatic carbon meta to halide group

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

  Ring opening of N-substituted piperidine

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP3A4
  Reacciones que el metabolismo produce a partir de esta molécula

  N-Oxidation of alicyclic tertiary amine

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP1A2

  Hydroxylation of aromatic carbon ortho to halide group

  Producto:

  InChI=1S/C14H17BrN2O...

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

  Hydroxylation of aromatic carbon meta to halide group

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

  Ring opening of N-substituted piperidine

  Producto:

  InChI=1S/C14H17BrN2O...

  Enzimas: CYP3A4