| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 30th, 2005 | 24 | Yes |
Popular Name: Omeprazole Omeprazole
Find On: PubMed — Wikipedia — Google
CAS Numbers: 119141-88-7 , 119141-88-7; 119141-89-8; 131959-78-9; 161973-10-0; 73590-58-6 , 119141-89-8 , 131959-78-9 , 161796-77-6 , 161796-78-7 , 161796-84-5 , 161973-10-0 , 217087-09-7 , 73590-58-6 , 95510-70-6 , [161796-78-7] , [217087-09-7] , [73590-58-6] , [95382-33-5] , [95510-70-6]
(-)-Omeprazole;(S)-Omeprazole;Esomperazole
(R)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole
(S)-6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole
1H-Benzimidazole, 5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-
2-(((3,5-Dimethyl-4-methoxy-2-pyridyl)methyl)sulfinyl)-5-methoxy-1H-benzimidazole
2-({[3,5-dimethyl-4-(methyloxy)pyridin-2-yl]methyl}sulfinyl)-5-(methyloxy)-1H-benzimidazole
5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole
5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole
5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-3H-1,3-benzodiazole
5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole
5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole
5-Methoxy-2[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole
73590-58-6; C07324; Omeprazole
73590-58-6; Omeprazole; Prestwick_808
95510-70-6; D01207; Losec sodium (TN); Omeprazole sodium (USAN)
CPD000058847; OMEPRAZOLE; SAM001246900
CPD000469280; ESOMEPRAZOLE Mg; Esomeprazole; SAM001246538
CPD000469280; ESOMEPRAZOLE Mg; SAM001246538
D05261; Omepral (TN); Omeprazole sodium hydrate; Omeprazole sodium injection (JAN)
Esomeprazole magnesium trihydrate
H 168/68; H-168/68; H 168/68 Magnesium; H 168/68 Sodium
Losec, Omesec, Prilosec, Zegerid
Losec, Omesec, Prilosec, Zegerid, Omeprazole
sodium 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3aH-benzimidazole
sodium 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-3aH-benzimidazole
USAN); Omeprazole Sodium (USAN)
| 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) | 2.41 | 4.06 | -43.78 | 2 | 6 | 1 | 78 | 346.432 | 5 | ↓ |
| Hi High (pH 8-9.5) | 2.41 | 3.62 | -13.05 | 1 | 6 | 0 | 77 | 345.424 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 4.609 | Bitter DB |
| ALOGPS_SOLUBILITY | 3.59e-01 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| biological_use | Antiulcer agent | IBScreen Bioactives |
| Indications | antiulcerative | KeyOrganics Bioactives |
| Indications | antiulcerative, gastroesophageal reflux disease (GERD) | KeyOrganics Bioactives |
| Therapy | gastric acid depressant | SMDC Iconix |
| therap | gastric acid secretion inhibitor | MicroSource US Drugs |
| mechanism | Inhibits gastric acid secretion | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01485e | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : O104 | NIH Clinical Collection via PubChem |
| mechanism | Proton pump inhibitor | IBScreen Bioactives IBScreen Bioactives |
| Target | Proton Pump, ATPase | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01485e | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: O104 | NIH Clinical Collection via PubChem |
| 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 | 501 | 0.37 | Binding ≤ 10μM |
| ATP4B-1-E | Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic | Eukaryotes | 501 | 0.37 | Binding ≤ 10μM |
| ATP4A-1-E | Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 370 | 0.38 | Functional ≤ 10μM |
| ATP4B-1-E | Potassium-transporting ATPase Beta Chain (cluster #1 Of 2), Eukaryotic | Eukaryotes | 370 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ATP4A_HUMAN | P20648 | Potassium-transporting ATPase Alpha Chain 1, Human | 501.187234 | 0.37 | Binding ≤ 1μM |
| ATP4B_HUMAN | P51164 | Potassium-transporting ATPase Beta Chain, Human | 501.187234 | 0.37 | Binding ≤ 1μM |
| ATP4A_HUMAN | P20648 | Potassium-transporting ATPase Alpha Chain 1, Human | 2000 | 0.33 | Binding ≤ 10μM |
| ATP4A_PIG | P19156 | Potassium-transporting ATPase Alpha Chain 1, Pig | 3800 | 0.32 | Binding ≤ 10μM |
| ATP4B_PIG | P18434 | Potassium-transporting ATPase Beta Chain, Pig | 3800 | 0.32 | Binding ≤ 10μM |
| ATP4B_HUMAN | P51164 | Potassium-transporting ATPase Beta Chain, Human | 2000 | 0.33 | Binding ≤ 10μM |
| ATP4A_HUMAN | P20648 | Potassium-transporting ATPase Alpha Chain 1, Human | 250 | 0.39 | Functional ≤ 10μM |
| ATP4B_HUMAN | P51164 | Potassium-transporting ATPase Beta Chain, Human | 250 | 0.39 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Ion transport by P-type ATPases |
No pre-computed analogs available. Try a structural similarity search.