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

  

  4-Sulfamoyloxy-benzo...

  Check on drugmap

  

  2

  

  Butyl 4-aminobenzoat...

  Check on pubchem

  

  3

  

  2-Sulfamoyl-benzoic ...

  Check on drugmap

  

  4

  

  Linotroban

  Check on drugmap

  49.3%

  ---

  5

  

  Camostat mesylate

  Check on drugmap

  49.3%

  ---

  6

  

  1-(4-HEXYLPHENYL)PRO...

  Check on drugmap

  49.3%

  ---

  7

  

  4-(3-hexylureido)-N-...

  Check on drugmap

  49.3%

  ---

  8

  

  5-butyl-2-(phenylsul...

  Check on drugmap

  49.3%

  ---

  9

  

  N-(biphenyl-3-yl)-6-...

  Check on drugmap

  49.3%

  ---

  10

  

  Pradaxa

  Check on drugmap

  49.3%

  ---

  11

  

  N-(quinolin-6-yl)-6-...

  Check on drugmap

  49.3%

  ---

  12

  

  4-Sulfonamide-[1-(4-...

  Check on drugmap

  49.3%

  ---

  13

  

  sulfonamide-01

  Check on drugmap

  49.3%

  ---

  14

  

  Ro48-8071

  Check on drugmap

  49.3%

  ---

  15

  

  4-Sulfamoyloxy-benzo...

  Check on drugmap

  49.2%

  ---

  16

  

  L-648051

  Check on drugmap

  49.2%

  ---

  17

  

  N-(4-Sulfamoyl-pheny...

  Check on drugmap

  49.2%

  ---

  18

  

  3-(4-sulfamoylphenyl...

  Check on drugmap

  49.2%

  ---

  19

  

  4-Sulfamoyloxy-benzo...

  Check on drugmap

  49.2%

  ---

  20

  

  2-Propyl-pentanoic a...

  Check on drugmap

  49.2%

  ---

  21

  

  Bumetanide

  Check on drugmap

  49.2%

  ---

  22

  

  4-Sulfamoyloxy-benzo...

  Check on drugmap

  49.2%

  ---

  23

  

  4-Sulfamoyloxy-benzo...

  Check on drugmap

  49.2%

  ---

  24

  

  N-(4-Sulfamoyl-pheny...

  Check on drugmap

  49.2%

  ---

  25

  

  4-Sulfamoyloxy-benzo...

  Check on drugmap

  49.2%

  ---

  26

  

  4-Sulfamoyloxy-benzo...

  Check on drugmap

  49.2%

  ---

  27

  

  Pentanoic acid (4-su...

  Check on drugmap

  49.2%

  ---

  28

  

  ETHYL 3-[4-(AMINOSUL...

  Check on drugmap

  49.1%

  ---

  29

  

  Allyl 4-(aminosulfon...

  Check on drugmap

  48.9%

  ---

  30

  

  1-pentenyl-4-(aminos...

  Check on drugmap

  0.0%

  ---

• 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

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    

    2

    

    Nitizolam

    

    3

    

    Clotizolam

    

    Clotizolam

    

    4

    

    JWH-022

    84.9%

    ---

    5

    

    Desmethyltriazolam

    84.9%

    ---

    6

    

    7-Oxoprasterone AC

    84.8%

    ---

    7

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    84.8%

    ---

    8

    

    Flualprazolam

    

    flualprazolam

    

    Flualprazolam

    

    Flualprazolam

    84.7%

    ---

    9

    

    flutoprazepam

    

    Flutoprazepam

    

    Flutoprazepam

    84.7%

    ---

    10

    

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

    

    Acetorphine

    84.7%

    ---

    11

    

    WF-33

    84.7%

    ---

    12

    

    Ro-22-4683

    84.7%

    ---

    13

    

    Flubrotizolam

    

    Flubrotizolam

    84.6%

    ---

    14

    

    ab-chminaca

    

    AB-CHMINACA

    

    AB-CHMINACA

    

    AB-CHMINACA

    84.6%

    ---

    15

    

    Diphenpipenol

    

    Diphenpipenol

    84.5%

    ---

    16

    

    Fluclotizolam

    

    fluclotizolam

    

    Fluclotizolam

    

    Fluclotizolam

    84.5%

    ---

    17

    

    Ro-11-6679

    84.5%

    ---

    18

    

    Fluiodomazolam

    84.3%

    ---

    19

    

    CBDL

    

    Cannabinodiol

    84.0%

    ---

  • 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

    

    6-Fluoro-AMT

    

    6-Fluoro-AMT

    

    2

    

    5-Carbamoyl-T

    

    [3H]5-CT

    

    5-Carboxamidotryptam...

    

    3

    

    β,N-Me-4-MPEA

    

    4

    

    β,3,4-TMPEA

    88.7%

    ---

    5

    

    25H-NMe

    88.7%

    ---

    6

    

    β,N-Me-2-MPEA

    88.7%

    ---

    7

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    88.7%

    ---

    8

    

    BO3MM

    88.6%

    ---

    9

    

    3′-F-4-MAR

    88.6%

    ---

    10

    

    F2-MDA

    

    DiFMDA

    88.6%

    ---

    11

    

    2C-SE

    

    2C-Se

    88.6%

    ---

    12

    

    4C-MAR

    88.6%

    ---

    13

    

    Tryptophol

    88.6%

    ---

    14

    

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

    

    19-Propylorvinol

    

    Etorphine

    

    Etorphine

    88.6%

    ---

    15

    

    N,N-Me-2,5-HMPEA

    88.6%

    ---

    16

    

    IM

    

    Isomescaline

    88.6%

    ---

    17

    

    2,3-HMeMMPEA

    88.6%

    ---

    18

    

    1-(3,5-Dimethoxyphen...

    88.6%

    ---

    19

    

    1-(2,6-Dimethoxyphen...

    88.6%

    ---

    20

    

    N-Me-3,5-DMPEA

    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

    

    3,6-dmpm

    

    3,6-DMPM

    

    2-Phenyl-3,6-dimethy...

    

    2

    

    mbdb

    

    METHYL-J

    

    MBDB

    

    3

    

    hexobarbital

    

    Hexobarbital

    

    Hexobarbital

    

    4

    

    Butylone

    

    butylone

    

    Butylone

    

    Butylone

    

    Butylone

    36.4%

    ---

    5

    

    Galantamine

    

    Galanthamine

    

    Galantamin

    

    Galantamine

    

    Galantamine

    

    Galantamine

    36.3%

    ---

    6

    

    cloxazolam

    

    Cloxazolam

    

    Cloxazolam

    36.3%

    ---

    7

    

    2-methylamphetamine

    

    2-Methylamphetamine

    

    Ortetamine

    36.3%

    ---

    8

    

    buphedrone

    

    Buphedrone

    

    Buphedrone

    36.3%

    ---

    9

    

    1,3-DMAA

    

    dmaa

    

    DMAA

    

    1,3-Dimethylpentylam...

    

    Methylhexanamine

    36.3%

    ---

    10

    

    dimemebfe

    

    Dimemebfe

    

    Dimemebfe

    36.3%

    ---

    11

    

    3-Me-PCPy

    

    3-Methyl-PCPy

    

    3-Methyl-PCPy

    36.3%

    ---

    12

    

    indapex

    

    2-Methyl-5-MeO-DMT

    

    5-MeO-2-TMT

    36.3%

    ---

    13

    

    isoproscaline

    

    Isoproscaline

    36.3%

    ---

    14

    

    eflea

    

    EFLEA

    36.3%

    ---

    15

    

    Amobarbital

    

    amobarbital

    

    Amobarbital

    

    Amobarbital

    

    Amobarbital

    

    Amobarbital

    36.2%

    ---

    16

    

    N-Ethylhexedrone

    

    hexen

    

    NEH

    

    N-éthylhexedrone

    

    N-Ethylhexedrone

    36.2%

    ---

    17

    

    Picamilon

    

    picamilon

    

    Picamilon

    

    PIKAMILONE

    

    Picamilon

    36.2%

    ---

    18

    

    Bufotenin

    

    Bufotenin

    

    bufotenine

    

    Bufotenin

    36.2%

    ---

    19

    

    Psilocin

    

    psilocin

    

    Psilocin

    

    Psilocin

    

    PSILOCIN

    

    Psilocin

    36.2%

    ---

    20

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    36.0%

    ---

    21

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    35.9%

    ---

    22

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    35.6%

    ---

    23

    

    bzp

    

    BZP

    

    Benzylpiperazine

    35.5%

    ---

    24

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    35.3%

    ---

    25

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    35.2%

    ---

    26

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    35.2%

    ---

    27

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    35.1%

    ---

    28

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    35.0%

    ---

    29

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    35.0%

    ---

    30

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    32.4%

    ---

  • 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

  Reduction of carbonyl

  Product:

  InChI=1S/C24H19NO4/c...

  Enzymes: EC 1.1.1.184

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C24H17NO5/c...

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

  O-Dealkylation

  Product:

  InChI=1S/C23H15NO4/c...

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

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C23H15...

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

  2-Hydroxylation of 1,4-disubstituted benzene

  Product:

  InChI=1S/C24H17NO5/c...

  Enzymes: CYP1A2

  2-Hydroxylation of 1,4-disubstituted benzene

  Product:

  InChI=1S/C24H17NO5/c...

  Enzymes: CYP1A2

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C24H17NO5/c...

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

  Degradation of nitrile to carboxamide

  Product:

  InChI=1S/C24H19NO5/c...

  Enzymes: EC 4.2.1.84

  Degradation of nitrile to carboxylic acid

  Product:

  InChI=1S/C24H18O6/c1...

  Enzymes: EC 3.5.5.1
  Reactions that metabolism produce from this molecule

  Reduction of carbonyl

  Product:

  InChI=1S/C24H19NO4/c...

  Enzymes: EC 1.1.1.184

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C24H17NO5/c...

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

  O-Dealkylation

  Product:

  InChI=1S/C23H15NO4/c...

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

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C23H15...

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

  2-Hydroxylation of 1,4-disubstituted benzene

  Product:

  InChI=1S/C24H17NO5/c...

  Enzymes: CYP1A2

  2-Hydroxylation of 1,4-disubstituted benzene

  Product:

  InChI=1S/C24H17NO5/c...

  Enzymes: CYP1A2

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C24H17NO5/c...

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

  Degradation of nitrile to carboxamide

  Product:

  InChI=1S/C24H19NO5/c...

  Enzymes: EC 4.2.1.84

  Degradation of nitrile to carboxylic acid

  Product:

  InChI=1S/C24H18O6/c1...

  Enzymes: EC 3.5.5.1