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

  

  Cyprodenate

  Check on wiki

  

  2

  

  7-Dimethylamino-hept...

  Check on drugmap

  

  3

  

  D-218

  Check on drugmap

  

  4

  

  (+/-)-threo-N-Propar...

  Check on drugmap

  49.4%

  ---

  5

  

  RWJ-69736

  Check on drugmap

  49.4%

  ---

  6

  

  Piperazine derivativ...

  Check on drugmap

  49.4%

  ---

  7

  

  UCL-2138

  Check on drugmap

  49.4%

  ---

  8

  

  Tricyclic heterocycl...

  Check on drugmap

  49.4%

  ---

  9

  

  CAR-302,196

  

  CAR-302,196

  49.4%

  ---

  10

  

  L-767679

  Check on drugmap

  49.4%

  ---

  11

  

  Pyrrolidine derivati...

  Check on drugmap

  49.4%

  ---

  12

  

  ABT-279

  Check on drugmap

  49.4%

  ---

  13

  

  Sazetidine-A

  Check on drugmap

  

  Sazetidine A

  Check on wiki

  49.4%

  ---

  14

  

  Pyrrolidine derivati...

  Check on drugmap

  49.4%

  ---

  15

  

  Menabitan

  

  Menabitan

  49.4%

  ---

  16

  

  PMID17709461C4g

  Check on drugmap

  49.4%

  ---

  17

  

  Dopropidil

  Check on drugmap

  49.4%

  ---

  18

  

  Balicatib

  Check on drugmap

  49.4%

  ---

  19

  

  Oxybutynin hydrochlo...

  Check on drugmap

  49.4%

  ---

  20

  

  Oxybutynin

  Check on pubchem

  

  (S)-oxybutynin

  Check on drugmap

  

  (S)-oxybutynin

  Check on drugmap

  

  Oxybutynin

  Check on wiki

  49.4%

  ---

  21

  

  Nabitan

  

  Nabitan

  49.3%

  ---

  22

  

  Bis-((-)-N-propargyl...

  Check on drugmap

  49.3%

  ---

  23

  

  U-80816

  Check on drugmap

  49.3%

  ---

  24

  

  4-(6-Cyclopentyl-hex...

  Check on drugmap

  49.3%

  ---

  25

  

  4-(6-Cyclohexyl-hex-...

  Check on drugmap

  49.3%

  ---

  26

  

  2-Methyl-6-pyrrolidi...

  Check on drugmap

  49.3%

  ---

  27

  

  Oxotremorine

  

  Green tea

  49.3%

  ---

  28

  

  1-Methyl-1-(4-pyrrol...

  Check on drugmap

  49.2%

  ---

  29

  

  3-Methyl-7-pyrrolidi...

  Check on drugmap

  49.1%

  ---

  30

  

  7-Pyrrolidin-1-yl-he...

  Check on drugmap

  46.0%

  ---

• Similarities computed based on affinities of molecules with selected proteins docking site.
  Similar affinitiesLess addictive similar moleculesLess addictive similar molecules bisAffinities Profile
  • 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

    

    CH-FUBIATA

    

    2

    

    MDMB-4en-PINACA

    

    MDMB-4en-PINACA

    

    3

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    

    4

    

    N-(2,5-DMA) fentanyl

    84.9%

    ---

    5

    

    SDB-005

    

    SDB-005

    84.8%

    ---

    6

    

    GRC-10693

    

    Tedalinab

    

    Tedalinab

    84.8%

    ---

    7

    

    JWH-164

    

    JWH-164

    84.8%

    ---

    8

    

    3α-Hydroxy-5α-pregna...

    

    Allopregnanolone

    

    Allopregnanolone

    84.8%

    ---

    9

    

    FDU-NNE1

    

    FDU-NNE1

    84.8%

    ---

    10

    

    5F-AEB

    

    5F-EMB-PINACA

    84.7%

    ---

    11

    

    JWH-016

    84.7%

    ---

    12

    

    N-[(2S)-1-Amino-1-ox...

    

    APP-FUBINACA

    84.6%

    ---

    13

    

    Indomethacin morphol...

    

    BML-190

    84.6%

    ---

    14

    

    AMB-CHMINACA

    

    AMB-CHMINACA

    84.6%

    ---

    15

    

    (isomer 2) CUMYL-4CN...

    84.6%

    ---

    16

    

    A-796,260

    

    A-796260

    

    A-796,260

    84.5%

    ---

    17

    

    Ro-15-9270

    84.3%

    ---

    18

    

    JWH-147

    

    JWH-147

    

    JWH-147

    84.0%

    ---

    19

    

    Benzoylfentanyl

    

    Benzoylfentanyl

    83.7%

    ---

  • 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

    

    Tryptophol

    

    2

    

    (7R)-7-[(2R)-2-Hydro...

    

    19-Propylorvinol

    

    Etorphine

    

    Etorphine

    

    3

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    

    4

    

    3′-F-4-MAR

    88.7%

    ---

    5

    

    N,N-Me-2,5-HMPEA

    88.7%

    ---

    6

    

    MM-GEA

    88.7%

    ---

    7

    

    5-Carbamoyl-T

    

    [3H]5-CT

    

    5-Carboxamidotryptam...

    88.7%

    ---

    8

    

    1-(3,5-Dimethoxyphen...

    88.7%

    ---

    9

    

    IM

    

    Isomescaline

    88.7%

    ---

    10

    

    1-(2,6-Dimethoxyphen...

    88.7%

    ---

    11

    

    β,N-Me-4-MPEA

    88.7%

    ---

    12

    

    β,3,4-TMPEA

    88.7%

    ---

    13

    

    25H-NMe

    88.7%

    ---

    14

    

    N-Methylhomoveratryl...

    88.7%

    ---

    15

    

    N-Me-3,5-DMPEA

    88.7%

    ---

    16

    

    2,3-HMeMMPEA

    88.7%

    ---

    17

    

    BO3MM

    88.7%

    ---

    18

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    88.7%

    ---

    19

    

    BODM

    88.7%

    ---

    20

    

    4-FPO

    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

    

    3-FA

    

    3-fa

    

    3-FA

    

    3-FA

    

    3-Fluoroamphetamine

    

    2

    

    MiPLA

    

    MIPLA

    

    Methylisopropyllyser...

    

    3

    

    JWH-018

    

    JWH-018

    

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

    

    JWH-018

    

    4

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    40.2%

    ---

    5

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    40.2%

    ---

    6

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    40.0%

    ---

    7

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    39.9%

    ---

    8

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    39.8%

    ---

    9

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    39.8%

    ---

    10

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    39.8%

    ---

    11

    

    JWH-073

    

    JWH-073

    

    1-Butyl-3-(1-naphtho...

    

    JWH-073

    39.8%

    ---

    12

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    39.8%

    ---

    13

    

    THJ-018

    

    THJ-018

    

    THJ-018

    39.8%

    ---

    14

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    39.8%

    ---

    15

    

    1cP-LSD

    

    1cp-lsd

    

    1cP-LSD

    

    1cP-LSD

    

    1cP-LSD

    39.8%

    ---

    16

    

    Codeine

    

    codeine

    

    Codeine

    

    Isocodeine

    

    Codeine

    

    Codéine

    

    Codeine

    

    Codeine

    

    Isocodeine

    39.5%

    ---

    17

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    39.3%

    ---

    18

    

    3-meo-pcpr

    

    3-MeO-PCPr

    39.0%

    ---

    19

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    38.7%

    ---

    20

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    38.6%

    ---

    21

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    38.6%

    ---

    22

    

    Ethylmorphine

    

    ethylmorphine

    

    3-Ethoxy-17-methyl-7...

    

    Éthylmorphine

    

    Ethylmorphine

    

    Ethylmorphine

    38.5%

    ---

    23

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    38.4%

    ---

    24

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    38.4%

    ---

    25

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    38.3%

    ---

    26

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    38.1%

    ---

    27

    

    Buprenorphine

    

    buprenorphine

    

    (18R)-17-(Cyclopropy...

    

    Buprénorphine

    

    Buprenorphine

    

    Buprenorphine

    38.0%

    ---

    28

    

    STS-135

    

    STS-135

    

    STS-135 (drug)

    37.6%

    ---

    29

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    37.1%

    ---

    30

    

    AL-LAD

    

    al-lad

    

    AL-LAD

    

    AL-LAD

    

    AL-LAD

    37.0%

    ---

  • 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

  Hydrolysis of cyclic tertiary carboxamide

  Product:

  InChI=1S/C23H22FN3O3...

  Enzymes: EC 3.5.2.X

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C23H20FN3O3...

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

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C23H20FN3O3...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C23H20FN3O3...

  Enzymes: CYP1A2

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C23H20FN3O3...

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

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C23H20FN3O3...

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

  Formation of iminium from pyrrolidine ring

  Product:

  InChI=1S/C23H19FN3O2...

  Enzymes: CYP2A6, CYP2B6
  Reactions that metabolism produce from this molecule

  Hydrolysis of cyclic tertiary carboxamide

  Product:

  InChI=1S/C23H22FN3O3...

  Enzymes: EC 3.5.2.X

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C23H20FN3O3...

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

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C23H20FN3O3...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C23H20FN3O3...

  Enzymes: CYP1A2

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C23H20FN3O3...

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

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C23H20FN3O3...

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

  Formation of iminium from pyrrolidine ring

  Product:

  InChI=1S/C23H19FN3O2...

  Enzymes: CYP2A6, CYP2B6