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102625-70-7 molecular structure
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6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

ChemBase ID: 98
Molecular Formular: C16H15F2N3O4S
Molecular Mass: 383.3698064
Monoisotopic Mass: 383.07513342
SMILES and InChIs

SMILES:
S(=O)(c1[nH]c2c(n1)ccc(OC(F)F)c2)Cc1nccc(OC)c1OC
Canonical SMILES:
COc1c(OC)ccnc1CS(=O)c1nc2c([nH]1)cc(cc2)OC(F)F
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)
InChIKey:
IQPSEEYGBUAQFF-UHFFFAOYSA-N

Cite this record

CBID:98 http://www.chembase.cn/molecule-98.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
IUPAC Traditional name
5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-3H-1,3-benzodiazole
Brand Name
Pantoloc
Protonix
Protonix I.V.
Protonix IV
Pantopan
Protium
Pantozol
Pantor
Astropan
Synonyms
Pantoprazol [INN-Spanish]
Pantoprazole Na
Pantoprazole Sodium
Pantoprazolum [INN-Latin]
Pantoprozole
Pantoprazole
CAS Number
102625-70-7
PubChem SID
46504622
160963561
PubChem CID
4679

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
DrugBank DB00213 external link
PubChem 4679 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 9.152253  H Acceptors
H Donor LogD (pH = 5.5) 2.170947 
LogD (pH = 7.4) 2.169018  Log P 2.1757534 
Molar Refractivity 90.052 cm3 Polarizability 35.872173 Å3
Polar Surface Area 86.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.11  LOG S -2.89 
Solubility (Water) 4.95e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
Freely soluble in water. expand Show data source
Hydrophobicity(logP)
0.5 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00213 external link
Item Information
Drug Groups approved
Description Pantoprazole is a proton pump inhibitor drug used for short-term treatment of erosion and ulceration of the esophagus caused by gastroesophageal reflux disease.
Indication Short-term (up to 16 weeks) treatment of erosive esophagitis.
Pharmacology Pantoprazole is a substituted benzimidazole indicated for the short-term treatment (up to 16 weeks) in the healing and symptomatic relief of erosive esophagitis. Pantoprazole is a proton pump inhibitor (PPI) that suppresses the final step in gastric acid production.
Toxicity Single intravenous doses of pantoprazole at 378, 230, and 266 mg/kg (38, 46, and 177 times the recommended human dose based on body surface area) were lethal to mice, rats and dogs, respectively. The symptoms of toxicity included hypoactivity, ataxia, hunched sitting, limb-splay, lateral position, segregation, absence of ear reflex, and tremor. There is limited experience regarding cases of human overdosage, and treatment should be symptomatic and supportive.
Affected Organisms
Humans and other mammals
Biotransformation Pantoprazole is extensively metabolized in the liver through the cytochrome P450 (CYP) system. The main metabolic pathway is demethylation, by CYP2C19, with subsequent sulfation; other metabolic pathways include oxidation by CYP3A4. There is no evidence that any of the pantoprazole metabolites have significant pharmacologic activity.
Absorption Pantoprazole is well absorbed. It undergoes little first-pass metabolism resulting in an absolute bioavailability of approximately 77%.
Half Life 1 hour
Protein Binding 98%
Elimination After administration of a single intravenous dose of 14C-labeled pantoprazole to healthy, normal metabolizer subjects, approximately 71% of the dose was excreted in the urine with 18% excreted in the feces through biliary excretion.
Distribution * 11.0 to 23.6 L
Clearance * 7.6-14.0 L/h
External Links
Wikipedia
RxList
Drugs.com

REFERENCES

REFERENCES

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PATENTS

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