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

Synonyms: 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

Advanced insights

In the following we provide more advanced analysis about the interactions of a molecule with the human metabolism, docking sites etc.

Interaction of this molecule with metabolism

We use a Deep Learning model to predict the interactions of this molecule with metabolism. Refer to the source to understand the methodology.

Reactions that metabolize this molecule
Thioether S-methylation BTMR0214
Enzymes: 2.1.1.96
Reagents

Metabolite: InChI=1S/C17H18...

N-Glucuronidation of sulfonamide BTMR0170
Enzymes: 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
Enzymes: CYP1A2 CYP2E1 CYP3A4
Reagents

Metabolite: InChI=1S/C16H16...

S-Oxidation of alkylarylthioether to sulfoxide BTMR0058
Reagents

Metabolite: InChI=1S/C16H16...