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

PMID28870136-Compoun...

Check on drugmap

PMID28870136-Compoun...

Check on drugmap

2

T-1106

Check on drugmap

3

1-Deaza-Adenosine

Check on drugmap

4

LD-101

Check on drugmap

49.2%

5

2'-Deoxyuridine

Check on drugmap

49.2%

6

Inosine

Check on drugmap

49.2%

7

Viramidine

Check on drugmap

49.1%

8

Xanthosine

Check on wiki

49.1%

9

MDL 101,731

Check on drugmap

49.1%

10

Clevudine

Check on drugmap

49.1%

11

Isatoribine

Check on drugmap

49.1%

12

Nelarabine

Check on drugmap

49.1%

13

Mizoribine

Check on drugmap

49.1%

14

Thiarabine

Check on drugmap

49.1%

15

PSI-6130

Check on drugmap

49.1%

16

DFP-10917

Check on drugmap

49.1%

17

6-Azauridine

Check on pubchem

49.1%

18

BEA-005

Check on drugmap

49.1%

19

Acadesine

Check on drugmap

49.1%

20

3-DEAZAADENOSINE

Check on drugmap

49.0%

21

Decitabine

Check on drugmap

49.0%

22

1-D-glucopyranosyl u...

Check on drugmap

49.0%

23

Guanosine

Check on drugmap

49.0%

24

Uridine

Check on wiki

49.0%

25

Uridine

Check on drugmap

Uridine

Check on drugmap

49.0%

26

Carbodine

Check on drugmap

49.0%

27

DEOXYCYTIDINE

Check on drugmap

48.9%

28

Azacitidine

Check on pubchem

Azacitidine

Check on drugmap

48.7%

29

1-D-glucopyranosyl c...

Check on drugmap

48.5%

30

Cytarabine

Check on pubchem

Arabinofuranosylcyto...

Check on pubchem

Cytarabine

Check on drugmap

Cytarabine

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
  
  2-pa
  
  3′-NO2-PAT
  
  2
  
  Cyproheptadine
  
  Cyproheptadine
  
  Cyproheptadine
  
  Cyproheptadine
  
  3
  
  5-bpdi
  
  5-BPDi
  
  4
  
  aminotadalafil
  
  84.6%
  
  5
  
  Idebenone
  
  Idebenone
  
  84.5%
  
  6
  
  Ro-22-6762
  
  84.5%
  
  7
  
  Dextromethorphan
  
  dxm
  
  DXM
  
  Levomethorphan
  
  Racemethorphan
  
  Dextromethorphan
  
  Dextrométhorphane
  
  Dextromethorphan
  
  Methorphan
  
  Levomethorphan
  
  Dextromethorphan
  
  84.5%
  
  8
  
  6-Br-APB
  
  6-Br-APB
  
  84.4%
  
  9
  
  Triflubazam
  
  Triflubazam
  
  84.4%
  
  10
  
  Fluanisone
  
  FLUANISONE
  
  Fluanisone
  
  84.4%
  
  11
  
  3,4-MD-PCP
  
  Methylenedioxyphency...
  
  84.4%
  
  12
  
  Deramciclane
  
  Deramciclane
  
  84.1%
  
  13
  
  Maprotiline
  
  Maprotiline
  
  Maprotiline
  
  84.1%
  
  14
  
  BTCP
  
  1-(1-(benzo[b]thioph...
  
  Benocyclidine
  
  84.1%
  
  15
  
  Org-25935
  
  84.1%
  
  16
  
  Asenapine
  
  Asenapine
  
  Asenapine
  
  Asenapine
  
  83.9%
  
  17
  
  U-35005
  
  83.9%
  
  18
  
  Cyclobenzaprine
  
  cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  83.3%
  
  19
  
  Dosulepine
  
  Dosulepin
  
  Dosulepin
  
  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
  
  β,N-Me-4-MPEA
  
  2
  
  β,3,4-TMPEA
  
  3
  
  25H-NMe
  
  4
  
  β,N-Me-2-MPEA
  
  88.7%
  
  5
  
  BO3MM
  
  88.7%
  
  6
  
  3-MeO-MA
  
  3-Methoxymethampheta...
  
  88.7%
  
  7
  
  4-FPO
  
  88.6%
  
  8
  
  N-Me-3,5-DMPEA
  
  88.6%
  
  9
  
  Tryptophol
  
  88.6%
  
  10
  
  F2-MDA
  
  DiFMDA
  
  88.6%
  
  11
  
  2C-SE
  
  2C-Se
  
  88.6%
  
  12
  
  BODM
  
  88.6%
  
  13
  
  4C-MAR
  
  88.6%
  
  14
  
  1-(2,6-Dimethoxyphen...
  
  88.6%
  
  15
  
  N,N-Me-2,5-HMPEA
  
  88.6%
  
  16
  
  1-(3,5-Dimethoxyphen...
  
  88.6%
  
  17
  
  IM
  
  Isomescaline
  
  88.6%
  
  18
  
  3′-F-4-MAR
  
  88.6%
  
  19
  
  2,3-HMeMMPEA
  
  88.6%
  
  20
  
  N-Me-2,6-DMPEA
  
  88.5%
- 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
  
  Triazolam
  
  triazolam
  
  Triazolam
  
  Triazolam
  
  Triazolam
  
  2
  
  allobarbital
  
  Allobarbital
  
  Allobarbital
  
  3
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  4
  
  2c-b-an
  
  39.4%
  
  5
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  39.4%
  
  6
  
  Dextropropoxyphene
  
  propoxyphene
  
  dextropropoxyphene
  
  Propoxyphene
  
  Levopropoxyphene
  
  Propoxyphene
  
  Dextropropoxyphène
  
  Dextropropoxyphene
  
  Dextropropoxyphene
  
  Levopropoxyphene
  
  39.4%
  
  7
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  39.3%
  
  8
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  39.3%
  
  9
  
  Hexedrone
  
  hexedrone
  
  Hexedrone
  
  Hexédrone
  
  Hexedrone
  
  39.2%
  
  10
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  39.2%
  
  11
  
  methoxyketamine
  
  2-MDCK
  
  39.1%
  
  12
  
  bk-ivp
  
  bk-IVP
  
  39.1%
  
  13
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  39.0%
  
  14
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  38.9%
  
  15
  
  25I-NBOH
  
  25i-nboh
  
  25I-NBOH
  
  25I-NBOH
  
  25I-NBOH
  
  38.9%
  
  16
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  38.9%
  
  17
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.9%
  
  18
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  38.8%
  
  19
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.7%
  
  20
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  38.7%
  
  21
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  38.7%
  
  22
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  38.7%
  
  23
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  38.7%
  
  24
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  38.7%
  
  25
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  38.7%
  
  26
  
  Mirtazapine
  
  Mirtazapine
  
  Mirtazapine
  
  Mirtazapine
  
  Esmirtazapine
  
  38.6%
  
  27
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  38.6%
  
  28
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  38.4%
  
  29
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  38.4%
  
  30
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  37.4%
- 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

O-Glucuronidation of N-oxide

Product:

InChI=1S/C26H31NO7/c...

Enzymes: EC 2.4.1.17

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C20H23NO2/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C20H23NO2/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C20H23NO2/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C20H23NO2/c...

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

Reactions that metabolism produce from this molecule

O-Glucuronidation of N-oxide

Product:

InChI=1S/C26H31NO7/c...

Enzymes: EC 2.4.1.17

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C20H23NO2/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C20H23NO2/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C20H23NO2/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C20H23NO2/c...

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

Amitriptylinoxide

Amitriptylinoxide

Similarities

PMID28870136-Compoun...

PMID28870136-Compoun...

T-1106

1-Deaza-Adenosine

LD-101

2'-Deoxyuridine

Inosine

Viramidine

Xanthosine

MDL 101,731

Clevudine

Isatoribine

Nelarabine

Mizoribine

Thiarabine

PSI-6130

DFP-10917

6-Azauridine

BEA-005

Acadesine

3-DEAZAADENOSINE

Decitabine

1-D-glucopyranosyl u...

Guanosine

Uridine

Uridine

Uridine

Carbodine

DEOXYCYTIDINE

Azacitidine

Azacitidine

1-D-glucopyranosyl c...

Cytarabine

Arabinofuranosylcyto...

Cytarabine

Cytarabine

2-pa

3′-NO2-PAT

Cyproheptadine

Cyproheptadine

Cyproheptadine

Cyproheptadine

5-bpdi

5-BPDi

aminotadalafil

Idebenone

Idebenone

Ro-22-6762

Dextromethorphan

dxm

DXM

Levomethorphan

Racemethorphan

Dextromethorphan

Dextrométhorphane

Dextromethorphan

Methorphan

Levomethorphan

Dextromethorphan

6-Br-APB

6-Br-APB

Triflubazam

Triflubazam

Fluanisone

FLUANISONE

Fluanisone

3,4-MD-PCP

Methylenedioxyphency...

Deramciclane

Deramciclane

Maprotiline

Maprotiline

Maprotiline

BTCP

1-(1-(benzo[b]thioph...

Benocyclidine

Org-25935