Common name
2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole
IUPAC name
2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole
SMILES
[S](O)(c1[nH]c2c(n1)cccc2)C
Common name
2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole
IUPAC name
2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole
SMILES
[S](O)(c1[nH]c2c(n1)cccc2)C
INCHI
InChI=1S/C8H9N2OS/c1-12(11)8-9-6-4-2-3-5-7(6)10-8/h2-5,11H,1H3,(H,9,10)
FORMULA
C8H9N2OS
Common name
2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole
IUPAC name
2-[hydroxy(methyl)-λ3-sulfanyl]-1H-benzimidazole
Molecular weight
181.235
clogP
0.473
clogS
-2.231
Frequency
0.0017
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
48.91
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00101 | Pantoprazole |
|
Anti-Ulcer Agents; Proton Pump Inhibitors; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | Short-term (up to 16 weeks) treatment of erosive esophagitis. |
| FDBD00223 | Omeprazole |
|
Enzyme Inhibitors; Anti-Ulcer Agents; Proton Pump Inhibitors; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Omeprazole is indicated for the treatment of duodenal ulcers, benign gastric ulcers, gastroesophageal reflux disease (GERD), heartburn and other symptoms associated with GERD, erosive esophagitis, and long-term treatment of pathological hypersecretory conditions like Zollinger-Ellison syndrome, multiple endocrine adenomas, and systemic mastocytosis. |
| FDBD00323 | Lansoprazole |
|
Enzyme Inhibitors; Anti-Ulcer Agents; Proton Pump Inhibitors; Anti-Infective Agents; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of acid-reflux disorders (GERD), peptic ulcer disease, H. pylori eradication, and prevention of gastroinetestinal bleeds with NSAID use. |
| FDBD00600 | Esomeprazole |
|
Anti-Ulcer Agents; Proton Pump Inhibitors; Histamine Antagonists; Alimentary Tract and Metabolism; Musculo-Skeletal System; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Propionic Acid Derivatives; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | For the treatment of acid-reflux disorders (GERD), peptic ulcer disease, H. pylori eradication, and prevention of gastroinetestinal bleeds with NSAID use. |
| FDBD00978 | Rabeprazole |
|
Enzyme Inhibitors; Anti-Ulcer Agents; Proton Pump Inhibitors; Alimentary Tract and Metabolism; Musculo-Skeletal System; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Antiinflammatory Preparations, Non-Steroids for Topical Use; Topical Products for Joint and Muscular Pain; Butylpyrazolidines; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of acid-reflux disorders (GERD), peptic ulcer disease, H. pylori eradication, and prevention of gastroinetestinal bleeds with NSAID use. |
5 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5akj_ligand_2_0.mol2 | 5akj | 0.844444 | -7.37 | S(c1[nH+]c2c(cccc2)[nH]1)C | 11 |
| 4xx9_ligand_2_12.mol2 | 4xx9 | 0.844444 | -6.65 | c1([nH+]c2c([nH]1)cccc2)SC | 11 |
| 2ylo_ligand_2_26.mol2 | 2ylo | 0.844444 | -6.36 | [nH+]1c2ccccc2[nH]c1SC | 11 |
| 2ylq_ligand_2_18.mol2 | 2ylq | 0.844444 | -6.21 | CSc1[nH+]c2c([nH]1)cccc2 | 11 |
| 4hlw_ligand_2_9.mol2 | 4hlw | 0.844444 | -5.98 | CSc1[nH+]c2c([nH]1)cccc2 | 11 |
| 4kp0_ligand_2_9.mol2 | 4kp0 | 0.844444 | -5.93 | S(C)c1[nH+]c2ccccc2[nH]1 | 11 |
| 4xx9_ligand_3_16.mol2 | 4xx9 | 0.745098 | -6.79 | c1([nH+]c2c([nH]1)cccc2)SCC | 12 |
107 ,
11
