PANTOPRAZOLE

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Synonyms
Status
Molecule Category Free-form
ATC A02BC02
UNII D8TST4O562
EPA CompTox DTXSID4023416

Structure

InChI Key IQPSEEYGBUAQFF-UHFFFAOYSA-N
Smiles COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
InChI
InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15F2N3O4S
Molecular Weight 383.38
AlogP 2.88
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 86.33
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Antiprotozoan activity against Trichomonas vaginalis GT3 trophozoites compound treated for 48 hrs measured after 48 hrs washout period Trichomonas vaginalis 75.6 nM
Antiprotozoan activity against Giardia intestinalis IMSS:0989:1 trophozoites compound treated for 48 hrs measured after 48 hrs washout period Giardia intestinalis 15.7 nM
Antiprotozoan activity against Entamoeba histolytica HM1-IMSS trophozoites compound treated for 48 hrs measured after 48 hrs washout period Entamoeba histolytica 2.6 nM
Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake at 20 uM by scintillation counting Homo sapiens 15.2 %
Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake at 20 uM incubated for 5 mins by scintillation counting Homo sapiens 23.4 %
Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake at 20 uM incubated for 5 mins by scintillation counting Homo sapiens 17.3 %
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 81.37 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 79.12 %
Inhibition of purified recombinant FASN TE activity (unknown origin) using 4-MUH as substrate preincubated for 30 mins before substrate addition measured after 1 hr by fluorescence assay Homo sapiens 40.0 %
Anti-Trichomonas activity against Trichomonas vaginalis JT assessed as reduction in parasite growth after 24 hrs by haemocytometry Trichomonas vaginalis 75.6 nM
Inhibition of human recombinant IDE expressed in Escherichia coli BL21 (DE3) cells using ATTO 655- Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate at 100 uM preincubated for 10 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis relative to control Homo sapiens 0.0 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 32.45 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.25 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.25 %

Environmental Exposure

Environmental Exposure Map
Countries
Croatia
Czech Republic
Germany
Hungary
Romania
Serbia
Slovakia
Slovenia

Cross References

Resources Reference
ChEBI 7915
ChEMBL CHEMBL1502
DrugBank DB00213
DrugCentral 2054
FDA SRS D8TST4O562
Human Metabolome Database HMDB0005017
Guide to Pharmacology 7260
KEGG C11806
PharmGKB PA450774
PubChem 4679
SureChEMBL SCHEMBL29465
CONTENTS