Timiperone

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Timiperone

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SMILES:O=C(CCCN1CCC(N2C3=CC=CC=C3N=C2S)CC1)C1=CC=C(F)C=C1

InChI:InChI=1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)

InChI key:YDLQKLWVKKFPII-UHFFFAOYSA-N

Categorías (no exhaustivas):

Perspectivas avanzadas

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

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
Reduction of carbonyl BTMR0368
Enzimas: 1.1.1.184
Reagents

Metabolite: InChI=1S/C22H26...

Thiol glucuronidation BTMR0179
Enzimas: 2.4.1.17
Reagents

Metabolite: InChI=1S/C28H32...

GSH-conjugation of sulfhydryl BTMR0221
Enzimas: 2.5.1.18
Reagents

Metabolite: InChI=1S/C32H39...

Hydroxylation of acyclic aliphatic secondary carbon BTMR1063
Reagents

Metabolite: InChI=1S/C22H24...

Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C22H24...

Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C22H24...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C22H24...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

Metabolite: InChI=1S/C12H15...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

InChI=1S/C10H9FO2/c1...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C22H24...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Reagents

Metabolite: InChI=1S/C22H24...

Hydroxylation of aromatic carbon ortho to halide group BTMR1040
Reagents

Metabolite: InChI=1S/C22H24...

Hydroxylation of aromatic carbon meta to halide group BTMR1039
Reagents

Metabolite: InChI=1S/C22H24...

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

Metabolite: InChI=1S/C22H24...

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

Metabolite: InChI=1S/C22H24...

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

Metabolite: InChI=1S/C22H22...

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

Metabolite: InChI=1S/C22H24...