| Compound Information | SONAR Target prediction |
| Name: | Thiamine |
| Unique Identifier: | LAT005A11 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C12Cl2H19N4OS |
| Molecular Weight: | 320.134 g/mol |
| X log p: | 3.43 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 53.03 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 4 |
| Rotatable Bond Count: | 4 |
| Canonical Smiles: | [ClH-].Cl.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 |
| Generic_name: | Vitamin B1 (Thiamine) |
| Chemical_iupac_name: | -1 |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA451652 |
| Kegg_compound_id: | C00378 |
| Drugbank_id: | APRD00552 |
| Melting_point: | 248 oC |
| H2o_solubility: | 100 g/100 ml water |
| Logp: | 2.169 |
| Cas_registry_number: | -1 |
| Drug_category: | Anti-inflammatory Agents; Essential Vitamin; Vitamins (Vitamin B Complex); ATC:A11DA01 |
| Indication: | For the treatment of thiamine and niacin deficiency states, Korsakov-s alcoholic psychosis, Wernicke-Korsakov syndrome, delirium, and peripheral neuritis. |
| Pharmacology: | Thiamine is a vitamin that with antioxidant, erythropoietic, cognition-and mood-modulatory, antiatherosclerotic, putative ergogenic, and detoxification activities. Thiamine has been found to protect against lead-induced lipid peroxidation in rat liver and kidney. Thiamine deficiency results in selective neuronal death in animal models. The neuronal death is associated with increased free radical production, suggesting that oxidative stress may play an important early role in brain damage associated with thiamine deficiency. Thiamine plays a key role in intracellular glucose metabolism and it is thought that thiamine inhibits the effect of glucose and insulin on arterial smooth muscle cell proliferation. Inhibition of endothelial cell proliferation may also promote atherosclerosis. Endothelial cells in culture have been found to have a decreased proliferative rate and delayed migration in response to hyperglycemic conditions. Thiamine has been shown to inhibit this effect of glucose on endothelial cells. |
| Mechanism_of_action: | It is thought that the mechanism of action of thiamine on endothelial cells is related to a reduction in intracellular protein glycation by redirecting the glycolytic flux. |
| Organisms_affected: | -1 |
| Found: 5 nonactive as graph: single | with analogs | 1 2 3 4 5 Next >> |
| Species: | 4932 |
| Condition: | pdr18h |
| Replicates: | 2 |
| Raw OD Value: r im | 0.6116±0.0201525 |
| Normalized OD Score: sc h | 0.9822±0.000793589 |
| Z-Score: | -0.3613±0.00896709 |
| p-Value: | 0.71785 |
| Z-Factor: | -8.78803 |
| Fitness Defect: | 0.3315 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 12 | 1 2 Next >> |
| 1130 | 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol |
| 6042 | 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol chloride |
| 6202 | 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol chloride hydrochloride |
| 71284 | 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol bromide |
| 77835 | 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol iodide hydroiodide |
| 118413 | 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol iodide |
| internal high similarity DBLink | Rows returned: 1 |
| Prest441 | 1.0000 |
| active | Cluster 8035 | Additional Members: 3 | Rows returned: 0 |
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