2C-B

tripsit

2c-b

Vérifier sur tripsit

psychonaut

2C-B

Vérifier sur psychonaut

isomerdesign

2C-B

Vérifier sur isomerdesign

druglab

2-CB

Vérifier sur druglab

druglab

2C-B

Vérifier sur druglab

drugmap

2,5-dimethoxy-4-bromophenethylamine

Vérifier sur drugmap

wiki

2C-B

Vérifier sur wiki

SMILES:COC1=CC(Br)=C(OC)C=C1CCN

InChI:InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3

InChI key:YMHOBZXQZVXHBM-UHFFFAOYSA-N

Synonymes: Toonies [Street Name]dd, 4-Bromo-2,5-dimethoxyphenylethylamine,4-Bromo-2,5-dimethoxyphenylethylamine, NCGC00168259-02,66142-81-2,BDMPEA,V77772N32H, 2-(4-Bromo-2,5-dimethoxyphenyl)ethylamine, Venus [Street Name],CHEBI:189669,SCHEMBL23478,2C-B,2cb,J456.895H,4-Bromo-2,5-dimethoxyphenethylamine,2,5-Dimethoxy-4-bromophenethylamine,Nexus [Street Name],CHEMBL292821,2-cb, 2-CB,2-(4-bromanyl-2,5-dimethoxy-phenyl)ethanamine,Nexus,2-(4-Bromo-2,5-dimethoxyphenyl)ethanamine #, BDMPEA,PDSP1_001367,A835347,NCGC00168259-02, Nexus, 4-Bromo-2,5-dimethoxyphenethylamine,Bromo-2,5-dimethoxyphenylethylamine,DTXSID10216332,NCGC00168259-01,4-BROMO-2,5-DIMETHOXYBENZENEETHANAMINE,DB01537,UNII-V77772N32H,DEA No. 7392, 2C-B, V77772N32H,PDSP2_001351,Venus [Street Name],2-(4-Bromo-2,5-dimethoxyphenyl)ethylamine, CHEMBL292821, Nexus (pharmaceutical),4-BROMO-2,5-DIMETHOXYPHENYLETHYLAMINE [MART.],Eros [Street Name],Benzeneethanamine, 4-bromo-2,5-dimethoxy-,4-Bromo-2,5dimethoxyphenethylamine,2-CB,2C-B [MI], DEA No. 7392,bees,Q229942,2-(4-bromo-2,5-dimethoxy-phenyl)-ethyl-amine, UNII-V77772N32H,BDBM50005267,.ALPHA.-DESMETHYL DOB, Spectrum [Street Name],ZINC2564752, CHEBI:189669, Benzeneethanamine, 4-bromo-2,5-dimethoxy-, 66142-81-2,2-(4-Bromo-2,5-dimethoxy-phenyl)-ethylamine,Nexus (pharmaceutical),Spectrum [Street Name],2-(4-Bromo-2,5-dimethoxyphenyl)ethanamine, 2-(4-Bromo-2,5-dimethoxyphenyl)ethanamine,nexus, Nexus [Street Name], Toonies [Street Name]dd, Eros [Street Name]
Catégories (non exhaustives):

Similarités

Pouvoir identifier des molécules similaires à celle que nous étudions peut permettre d'inférer certaines de ses propriétés. Il existe plusieurs façons de mesurer la similitude entre les molécules, par leur structure, leurs effets, leurs interactions pharmacologiques, etc. Vous pouvez trouver ci-dessous des molécules similaires selon divers critères et des outils que nous avons développés. Pour comprendre les limitations de ces comparaisons, il est crucial de se référer toujours à la méthodologie utilisée pour mesurer ces similitudes.Veuillez noter : Ces informations sont fournies uniquement à des fins informatives et ne doivent pas être interprétées comme des conseils médicaux.

Pour mesurer la similarité structurelle, nous utilisons la méthode Mol2vecmol2vec, qui est un réseau neuronal qui traite les molécules et les transforme en points dans l'espace, de telle sorte que les molécules avec des sous-structures chimiquement apparentées soient transformées en points proches dans l'espace.

Propriétés moléculaires

En utilisant le modèle de KGPT Deep Learning, nous prédisons plusieurs propriétés de la molécule. Les prédictions sont regroupées par l'ensemble de données utilisé pour les obtenir. Avec chaque prédiction, nous fournissons un graphique montrant la distribution des valeurs prédites sur l'ensemble d'entraînement/test/validation. Cela donne une estimation de la fiabilité du modèle.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
-0.29
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-1.39
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
-1.08
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Perspectives avancées

Nous fournissons des analyses plus avancées sur les interactions d'une molécule avec le métabolisme humain, les sites de liaison, etc.

Affinités

Affinités de liaison avec une liste de 61 sites de liaison prédéfinis. Ces affinités sont utilisées pour calculer les similarités d'interactions.

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 de cette molécule avec le métabolisme

Nous utilisons un modèle d'apprentissage en profondeur pour prédire les interactions de cette molécule avec le métabolisme. Consultez la source pour comprendre la méthodologie.

Réactions qui métabolisent cette molécule
N-Acetylation of aralkylamine BTMR1221
Enzymes: 2.3.1.87
Reagents
isomerdesign

N-Acetyl 2C-B

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring BTMR1077
Reagents
isomerdesign

2-Amino-1-(4-bromo-2,5-dimethoxyphenyl)ethan-1-ol

O-Dealkylation BTMR0052
Reagents
isomerdesign

2-DM-2C-B

O-Dealkylation BTMR0052
Reagents
isomerdesign

2C-B-5-HO

Hydroxylation of aromatic carbon ortho to halide group BTMR1040
Reagents

Metabolite: InChI=1S/C10H14...

Hydroxylation of aromatic carbon meta to halide group BTMR1039
Reagents

Metabolite: InChI=1S/C10H14...

Réactions qui produisent du métabolisme à partir de cette molécule
N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NB3OH

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NMe3Pyr2O

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NMe3Pyr2OMe

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

4′-HO-25B-NBOMe

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NMe7Ind

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

N-[(1,2-Benzoxazol-7-yl)methyl]-2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NB

wiki

N-Benzyl-2C-B

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBMD

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NB4OMe

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(2-methoxydibenzo[b,d]furan-1-yl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBF

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBpNH2

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NMe7Box

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NMe7Indz

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(2-methoxy-4-methylphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBOEt5Cl

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

5′-HO-25B-NBOH

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBOMe5MeOH

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NEPOMe

N-Dealkylation of acyclic secondary amine BTMR1140
Products
psychonaut

25B-NBOH

tripsit

25b-nboh

isomerdesign

25B-NBOH

druglab

25B-NBOH

wiki

25B-NBOH

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBOH5Br

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(5-fluoro-2-methoxyphenyl)methyl]ethan-1-amine

Methylation of phenolic compound BTMR1377
Enzymes: 2.1.1.25
Products
isomerdesign

2-DM-2C-B

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(2-methoxy-4,5-dimethylphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NPhBu

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBOH3CN

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

5′-HO-25B-NBOMe

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(pyridin-3-yl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBOH3OMe

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBFuran2

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NPhPr

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBpCl

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2C-B-AN

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBOTFM

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(4,5-difluoro-2-methoxyphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(1-oxo-1λ5-pyridin-2-yl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]ethan-1-amine

Methylation of phenolic compound BTMR1377
Enzymes: 2.1.1.25
Products
isomerdesign

2C-B-5-HO

Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Products
isomerdesign

2-Amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoic acid

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2C-B-E

wiki

N-Ethyl-2C-B

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(4-ethyl-2-methoxyphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(4-fluoro-2-methoxyphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

N-Me-2C-B

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

N-[(1,3-Benzoxazol-4-yl)methyl]-2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NMe7DHBF

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NB23OMe

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NAcPip

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(2-methoxy-4-propylphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-[3-({[2-(4-Bromo-2,5-dimethoxyphenyl)ethyl]amino}methyl)-4-methoxyphenyl]ethan-1-ol

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-{[2-(difluoromethoxy)phenyl]methyl}ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(2-methoxy-3-methylphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBOEtF

isomerdesign

25B-NBO18FEt

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(4-iodophenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(4-bromo-2-methoxyphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(2,6-dimethoxyphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(pyridin-2-yl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NMe7Bim

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(pyridin-4-yl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NMe7BT

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(5-bromo-2-methoxyphenyl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-({[2-(4-Bromo-2,5-dimethoxyphenyl)ethyl]amino}methyl)phenyl β-D-glucopyranosiduronic acid

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-{[2-methoxy-4-(2-methylpropyl)phenyl]methyl}ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBpBr

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NBpF

N-Dealkylation of acyclic secondary amine BTMR1140
Products
psychonaut

25B-NBOMe

tripsit

25b-nbome

isomerdesign

25B-NBOMe

druglab

25B-NBOMe

wiki

25B-NBOMe

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NB25OMe

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2C-B-EtOH

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

2-(4-Bromo-2,5-dimethoxyphenyl)-N-[(2-methoxydibenzo[b,d]furan-3-yl)methyl]ethan-1-amine

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

25B-NMe7BF