PEPA (drug)

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PEPA (drug)

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SMILES:N=C(O)COC1=C(F)C=C(SCCNS(=O)(=O)C2=CC=CC=C2)C=C1F

InChI:InChI=1S/C16H16F2N2O4S2/c17-13-8-11(9-14(18)16(13)24-10-15(19)21)25-7-6-20-26(22,23)12-4-2-1-3-5-12/h1-5,8-9,20H,6-7,10H2,(H2,19,21)

InChI key:GTACSIONMHMRPD-UHFFFAOYSA-N

Sinónimos: PEPA,141286-78-4,2,6-Difluoro-4-[2-(phenylsulfonylamino)ethylthio]phenoxyacetamide,2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]acetamide,PEPA (DRUG),8S4PR7A8JS,4-(2-(phenylsulfonylamino)ethylthio)-2,6-difluorophenoxyacetamide,2-(2,6-Difluoro-4-((2-((phenylsulfonyl)amino)ethyl)thio)phenoxy)acetamide,2-[2,6-Difluoro-4-[[2-[(phenylsulfonyl)amino]ethyl]thio]phenoxy]acetamide,2-[2,6-Difluoro-4-({2-[(Phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide,P99,MFCD04974493,NCGC00015379-01,Lopac-D-8941,UNII-8S4PR7A8JS,Lopac0_000800,SCHEMBL1171583,CHEMBL1097940,DTXSID60424960,HMS3262O22,BCP16187,Tox21_500800,2,6-Difluoro-4-[2-(phenylsul-fonyl-amino)-ethyl-thio]-phenoxy-acet-amide,AKOS024457340,CCG-204884,CS-3633,LP00800,SDCCGSBI-0050777.P002,NCGC00015379-02,NCGC00015379-03,NCGC00015379-04,NCGC00015379-09,NCGC00094134-01,NCGC00094134-02,NCGC00261485-01,HY-12509,MS-26854,EU-0100800,D 8941,A910880,SR-01000076010,J-007478,Q7118990,SR-01000076010-1,4-[2-(phenylsulfonylamino)ethylthio]-2,6-difluoropheno-xyacetamide,2,6-Difluoro-4-[2-(phenylsul??fonyl??amino)??ethyl??thio]??phenoxy??acet??amide, >=98% (HPLC), solid

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
Thioether S-methylation BTMR0214
Enzimas: 2.1.1.96
Reagents

Metabolite: InChI=1S/C17H18...

N-Glucuronidation of sulfonamide BTMR0170
Enzimas: 2.4.1.17
Reagents

Metabolite: InChI=1S/C22H24...

O-Dealkylation BTMR0052
Reagents

Metabolite: InChI=1S/C14H13...

O-Dealkylation BTMR0052
Hydroxylation of aromatic carbon para to halide group BTMR1041
Enzimas: CYP1A2 CYP2E1 CYP3A4
Reagents

Metabolite: InChI=1S/C16H16...

S-Oxidation of alkylarylthioether to sulfoxide BTMR0058
Reagents

Metabolite: InChI=1S/C16H16...