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SMILES:CCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1

InChI:InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

InChI key:PJMPHNIQZUBGLI-UHFFFAOYSA-N

Sinónimos: EN-3267,Sublimase,Duragesic,5-22-08-00049 (Beilstein Handbook Reference),N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide,GTPL1626, Fentanyl-75,Fentanil,N-Phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide,1-Phenethyl-4-(N-phenylpropionamido)piperidine, Matrifen,Fentanyl 0.1 mg/ml in Methanol,BDBM50008984, Phentanyl, Abstral,FENTANYL [JAN], Duragesic-25,PDSP2_000846,Fentanest, N-Phenethyl-4-(N-propionylanilino)piperidine,R 4263,FENTANYL [ORANGE BOOK],Fentanylum,Abstral-,Fentora,DTXSID9023049,Duragesic-50,437-38-7, Onsolis,Duragesic (TN),Propanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-,N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]propanamide #,Matrifen,PROPANAMIDE, N-PHENYL-N-(1-(2-PHENYLETHYL)-4-PIPERIDINYL),FENTANYL [USAN],FENTANYL [EP MONOGRAPH],FENTANYL [EMA EPAR],CHEBI:119915,L001275, Fentanest,HSDB 3329,FENTANYL [EMA EPAR VETERINARY],N-Phenethyl-4-(N-propionylanilino)piperidine, Durogesic, Sublimaze Preservative Free,IDS-NF-001,N-(2-Phenethyl-4-piperidyl)-N-phenyl-propanamide, Duragesic-50, Fentanyl-62, Fentanyl Citrate,N02AB03,N-(1-Phenethyl-4-piperidinyl)-N-phenylpropionamide,Propionanilide, N-(1-phenethyl-4-piperidyl)-,Oprea1_152073,Sentonil, Fentanyl-87,Fentanila [INN-Spanish],FENTANYL-HCl,Tox21_112611, 1-Phenethyl-4-N-propionylanilinopiperidine, N-(1-Phenethyl-4-piperidyl)propionanilide,N-(1-Phenylethyl-4-piperidinyl)propionanilide,Fentanyl-50,FENTANYL [HSDB], IONSYS, Lazanda,FENTANYL [GREEN BOOK], Duragesic-100,Fentanyl,N-(2-Phenethyl-4- piperidyl)propionanilide,Fentanyl solution, 100 mug/mL in methanol, ampule of 1 mL, certified reference material,Fentanyl solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material,FENTANYL [WHO-DD],Fentanyl-100, fentanyl (transmucosal film, pain), Auxilium Pharmaceuticals, Sublimaze, Fentanyl-37,Durotep MT, Fentanil [DCIT],CHEMBL596,FENTANYL [VANDF],N-(1-Phenethyl-piperidin-4-yl)-N-phenyl-propionamide,Durogesic d-trans,Fentanyl (JAN/USP/INN),Fentanyl-12,Fentanyl CII,Q407541,BIDD:GT0555,JNS020QD,Fentanyl [USAN:USP:INN:BAN], N-(1-Phenethylpiperidin-4-yl)-N-phenylpropionamide,IONSYS,PecFent, Fentanyl-12,CS-7211,CAS-437-38-7, Fentanyl-100,N-(1-Phenethyl-piperidin-4-yl)-N-phenyl-propionamide(Fentanyl), Duragesic-12,SCHEMBL8804,ZINC2522669,DSSTox_RID_76851, Fentanila [INN-Spanish],NCGC00168252-01,Fentanyl-75,HY-U00158,N-(1-Phenethylpiperidin-4-yl)-N-phenylpropionamide,N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide,fent, 437-38-7,PDSP1_000860, Sentonil,DTXCID103049, Fentanila, Actiq,Duragesic-75, Sublimase,Subsys (TN),FENTANYL [MART.],fentanyl,FENTANYL [EP IMPURITY],Duragesic-12,DB00813,Durogesic,Fentanyl 1.0 mg/ml in Methanol,Subsys, Fentanyl-50,FENTANYL [INN], Duragesic-75,Sublimaze,Tranq component fentanyl,Fentanylum [INN-Latin],AD-923,N-(1-Phenethyl-4-piperidyl)propionanilide,Phentanyl,Fendrop,UF599785JZ,Duragesic-100,Epitope ID:153507, Duragesic, Fentanylum [INN-Latin],1-Phenethyl-4-N-propionylanilinopiperidine,Fentanil [DCIT],Recuvyra,Fentanyl-25, Subsys,BRN 0494484,FENTANYL [USP MONOGRAPH],DSSTox_GSID_23049, Fentanylum,Propanamide, N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)-,FENTANYL [MI], Fentanyl-25, Fentanyl Citrate Preservative Free,En3267,1-(2-Phenylethyl)-4-(N-propananilido)piperidine,EINECS 207-113-6,DSSTox_CID_3049,R4263,Fentanila,AD 923,UNII-UF599785JZ,Oprea1_207148,Duragesic-25, Fentanil,FENTANYL CII [USP-RS],7V7, Fentora,D00320,Fentanyl Transdermal System

Similitudes

Poder identificar moléculas similares a la que estudiamos puede permitir inferir algunas de sus propiedades. Hay varias formas de medir la similitud entre moléculas, por su estructura, efectos, interacciones farmacológicas, etc. A continuación, puedes encontrar moléculas similares según varios criterios y herramientas que desarrollamos. Para comprender las limitaciones de estas comparaciones, es crucial referirse siempre a la metodología utilizada para medir esas similitudes.Ten en cuenta: Esta información se proporciona únicamente con fines informativos y no debe interpretarse como asesoramiento médico.

Para medir la similitud estructural, utilizamos el método de Mol2vec Mol2Vec, que es una red neuronal que procesa moléculas y las transforma en puntos en el espacio, de modo que las moléculas con subestructuras químicamente relacionadas se transforman en puntos cercanos en el espacio.

Propiedades de la molécula

Utilizando el modelo de KGPT Aprendizaje Profundo, predecimos varias propiedades de la molécula. Las predicciones se agrupan según el conjunto de datos que se utilizó para obtener esas predicciones. Junto con cada predicción, proporcionamos un gráfico que muestra la distribución de los valores predichos en el conjunto de datos de entrenamiento/prueba/validación. Esto da una estimación de la confiabilidad del modelo.

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)
-1.04
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
-1.23
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
0.23
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

Perspectivas avanzadas

En lo siguiente, proporcionamos un análisis más avanzado sobre las interacciones de una molécula con el metabolismo humano, sitios de acoplamiento, etc.

Afinidades

Afinidades de unión con una lista de 61 sitios de acoplamiento predefinidos. Estas afinidades se utilizan para calcular las similitudes de interacciones.

Interacción de esta molécula con el metabolismo

Utilizamos un modelo de Aprendizaje Profundo para predecir las interacciones de esta molécula con el metabolismo. Consulta la fuente para entender la metodología.

Reacciones que metabolizan esta molécula
O-Hydroxylation of monosubstituted benzene BTMR1034
Reagents

Metabolite: InChI=1S/C22H28...

O-Hydroxylation of monosubstituted benzene BTMR1034
N-Dealkylation of tertiary carboxamide BTMR1139
N-Dealkylation of tertiary carboxamide BTMR1139
Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring BTMR1077
N-Oxidation of alicyclic tertiary amine BTMR1099
N-Dealkylation of alicyclic tertiary amine BTMR1144
N-Dealkylation of alicyclic tertiary amine BTMR1144
Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Hydroxylation of penultimate aliphatic secondary carbon BTMR1074
Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C22H28...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Reagents

Metabolite: InChI=1S/C22H28...

Hydroxylation of terminal methyl BTMR1061
Terminal desaturation BTMR1190
Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C22H28...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Formation of imminium ion from N-substituted piperidine BTMR1187
Enzimas: CYP2C19 CYP3A4
Reagents

Metabolite: InChI=1S/C22H27...

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

Metabolite: InChI=1S/C22H28...

Reacciones que el metabolismo produce a partir de esta molécula
Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group BTMR1209
Enzimas: 1.6.99.1