Astemizole

pubchem

Astemizole

Vérifier sur pubchem

drugmap

Astemizole

Vérifier sur drugmap

wiki

Astemizole

Vérifier sur wiki

SMILES:COC1=CC=C(CCN2CCC(N=C3NC4=CC=CC=C4N3CC3=CC=C(F)C=C3)CC2)C=C1

InChI:InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)

InChI key:GXDALQBWZGODGZ-UHFFFAOYSA-N

Synonymes: GNF-PF-2461, Astemizole Lesvi Brand, MJD-30, Emdar, Waruzol, Astemizole Medinsa Brand, Metodik, Esmacen, Elfar Brand of Astemizole, Astemison, Astemizole Smaller Brand, Astemizole Senosiain Brand,1-[4-Fluorobenzyl)benzimidazol-2-yl][1-(4-methoxyphenethyl-4-piperidyl]azan,Astemizol, Kelp, Astemizol ratiopharm, Wareezol,Astemizole, Vita Brand of Astemizole, Astemizolum, Astemizole Fustery Brand, Astemizole Byk Brand, Alonga Brand of Astemizole, HISMANAL (TN), Ratiopharm, Astemizol, Urdrim, Merck Brand of Astemizole, Rifedot, Astemizol, Laridal, Astemizole McNeil Brand, Retolen, [3H]Astemizole, Astemizol [German], Histazol,Astemizolum, Nono-Nastizol A, R 42512, Diba Brand of Astemizole, Astemizole Alacan Brand, Astemina, Histaminos, Hubermizol, Simprox, Astemizole Urbion Brand, Urbion Brand of Astemizole, Astemizole Elfar Brand, Ratiopharm Brand of Astemizole, Fustermizol,1-(4-Fluorobenzyl)-N-1-4-methoxyphenethyl-4-piperidyl-1H-benzimidazol-2-ylamine, Byk Brand of Astemizole, Astemisol, Paralergin, Romadin, Esteve Brand of Astemizole, Astemizole Esteve Brand, Astemizole ICN Brand, Astemizole Alonga Brand, Alonga, Astemizol, McNeil Brand of Astemizole, Astemizol Alonga, Astemizole [USAN:BAN:INN], Janssen Brand of Astemizole, Astemisan, 1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole, Smaller Brand of Astemizole, Senosiain Brand of Astemizole, Astemizolum [INN-Latin], Histamen, Novo-mastizol A, ICN Brand of Astemizole, Astesen, Metodih, AlacanBrand of Astemizole,Astemizolo, Astemizole ratiopharm Brand, Astemizole Diba Brand, Astemizole Merck Brand, Septa Brand of Astemizole, Astemizole Janssen Brand, Astemizole Vita Brand, Reig Jofre Brand of Astemizole, Lesvi Brand of Astemizole, Astemizol [INN-Spanish], Hismanal (TN), Medinsa Brand of Astemizole,Alermizol, Fustery Brand of Astemizole, Hismanal, Hestazol, Kelp, Laridal, Retolen, Wareezol, HSBD 6799, BRN 4830190, Astemizole Septa Brand, Astemizole (JAN/USP/INN), Rimbol, Hestazol

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)
-2.18
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
-1.42
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
1.13
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.

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

Metabolite: InChI=1S/C28H31...

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

Metabolite: InChI=1S/C28H31...

Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C28H31...

Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C28H31...

O-Dealkylation BTMR0052
N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C28H31...

N-Dealkylation of alicyclic tertiary amine BTMR1144
N-Dealkylation of alicyclic tertiary amine BTMR1144
2-Hydroxylation of 1,4-disubstituted benzene BTMR0037
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C28H31...

2-Hydroxylation of 1,4-disubstituted benzene BTMR0037
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C28H31...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C28H31...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C28H31...

Hydroxylation of aromatic carbon meta to halide group BTMR1039
Reagents

Metabolite: InChI=1S/C28H31...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C28H31...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C28H31...

Formation of imminium ion from N-substituted piperidine BTMR1187
Enzymes: CYP2C19 CYP3A4
Reagents

Metabolite: InChI=1S/C28H30...

Ring opening of N-substituted piperidine BTMR1188
Enzymes: CYP3A4
Reagents

Metabolite: InChI=1S/C28H31...