| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 28th, 2005 | 26 | Yes |
Popular Name: Pantoprazole Pantoprazole
Find On: PubMed — Wikipedia — Google
CAS Numbers: 102625-70-7 , 138786-67-1 , 164579-32-2 , [138786-67-1]
102625-70-7; C11806; Pantoprazole
102625-70-7; D05353; Pantoprazole (USAN/INN)
164579-32-2; D02593; Pantoprazole Sodium Hydrate (JAN); Pantoprazole sodium (USAN); Protonix (TN)
1H-Benzimidazole, 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-
1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-
1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-
5- -2-(( -1H-benzimidazolesodium
5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl) sulfinyl)-1H-benzimidazole sodium
5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridyl)methyl)sulfinyl)benzimidazole
5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-3H-1,3-benzodiazole
5-(DIFLUOROMETHOXY)-2-[[(3,4-DIMETHOXY-2-PYRIDINYL
5-(DIFLUOROMETHOXY)-2-[[(3,4-DIMETHOXY-2-PYRIDINYL)METHYL]SULFINYL]-1H-BENZIMIDAZOLE
5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole
CPD000469592; PANTOPRAZOLE SODIUM SALT
CPD000469592; PANTOPRAZOLE SODIUM SALT; SAM001246591
CPD000469592; Pantoprazole Sodium; SAM001246591
Pantoloc;Pantoprazole Sodium Hydrate;Pantoprazole sodium;Pantozol;Protonix;Protonix I.V.
Pantoloc;Pantoprazole sodium;Pantoprazole Sodium Hydrate;Pantozol;Protonix;Protonix I.V.
sodium 6-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)methylsulfinyl)benzo[d]imidazol-1-ide
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.95 | 2.48 | -16.82 | 1 | 7 | 0 | 86 | 383.376 | 7 | ↓ |
| Hi High (pH 8-9.5) | 1.95 | 2.01 | -55.16 | 0 | 7 | -1 | 85 | 382.368 | 7 | ↓ |
| Hi High (pH 8-9.5) | 1.95 | 2.01 | -55.75 | 0 | 7 | -1 | 85 | 382.368 | 7 | ↓ |
| Mid Mid (pH 6-8) | 1.95 | 2.89 | -50.1 | 2 | 7 | 1 | 88 | 384.384 | 7 | ↓ |
| Mid Mid (pH 6-8) | 1.95 | 2.89 | -50.02 | 2 | 7 | 1 | 88 | 384.384 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.95e-01 g/l | DrugBank-approved |
| Purity | 99% | APIChem |
| biological_use | Antiulcer agent | IBScreen Bioactives ZereneX Building Blocks |
| Indications | antiulcerative | KeyOrganics Bioactives |
| Indications | antiulcerative, gastroesophageal reflux disease (GERD) | KeyOrganics Bioactives |
| PUBCHEM_PATENT_ID | EP0519365A1; EP0589981A1; EP0589981B1; EP0642797A1; EP0642797B1; EP0683780A1; EP0683780B1; EP0723544A1; EP0752851A1; EP0772614A1; EP0773944A1; EP0773945A1; EP0773946A1; EP0814839A1; EP0841903A1; EP0864579A3; EP0918513B1; EP0932393A1; EP0934058A2; EP099544 | IBM Patent Data |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01075p; 1 Sodium | NIH Clinical Collection via PubChem |
| mechanism | Proton pump (H(+)/K(+) ATPase) inhibitor | ZereneX Building Blocks |
| Therapy | proton pump inhibitor, gastric acid release inhibitor, antiulcer | SMDC Iconix |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01075p; SALT: 1 Sodium | NIH Clinical Collection via PubChem |
| biological_use | Used in treatment of gastric acid-related conditions | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ATP4A-1-E | Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1000 | 0.32 | Binding ≤ 10μM |
| ATP4B-1-E | Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1000 | 0.32 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ATP4A_HUMAN | P20648 | Potassium-transporting ATPase Alpha Chain 1, Human | 1000 | 0.32 | Binding ≤ 1μM |
| ATP4B_HUMAN | P51164 | Potassium-transporting ATPase Beta Chain, Human | 1000 | 0.32 | Binding ≤ 1μM |
| ATP4A_HUMAN | P20648 | Potassium-transporting ATPase Alpha Chain 1, Human | 1000 | 0.32 | Binding ≤ 10μM |
| ATP4B_HUMAN | P51164 | Potassium-transporting ATPase Beta Chain, Human | 1000 | 0.32 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Ion transport by P-type ATPases |
