| Compound Information | SONAR Target prediction |
| Name: | Tomoxetine |
| Unique Identifier: | LOPAC 01274 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C17H21NO |
| Molecular Weight: | 234.188 g/mol |
| X log p: | 19.138 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 9.23 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 2 |
| Rotatable Bond Count: | 6 |
| Canonical Smiles: | CNCCC(Oc1ccccc1C)c1ccccc1 |
| Class: | Adrenoceptor |
| Action: | Inhibitor |
| Selectivity: | Reuptake |
| Generic_name: | Atomoxetine |
| Chemical_iupac_name: | N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA134688071 |
| Drugbank_id: | APRD00614 |
| Logp: | 4.656 |
| Cas_registry_number: | 82248-59-7 |
| Drug_category: | Antidepressants; Central Nervous System Agents; ATC:N06BA09 |
| Indication: | For the treatment of Attention-Deficit/Hyperactivity Disorder (ADHD). |
| Pharmacology: | Atomoxetine is an amphetamine used to treat ADD/ADHD in children and adults. Amphetamines are non-catecholamine sympathomimetic amines with CNS stimulant activity. It increases motor activity and mental alertness, and reduces drowsiness and a sense of fatigue, decreasing motor restlessness and improves one-s ability to focus. Peripheral actions include elevation of systolic and diastolic blood pressures and weak bronchodilator and respiratory stimulant action. There is neither specific evidence which clearly establishes the mechanism whereby amphetamine produces mental and behavioral effects in children, nor conclusive evidence regarding how these effects relate to the condition of the central nervous system. Atomoxetine activates the brain stem arousal system and cortex to produce its stimulant effect. |
| Mechanism_of_action: | Amphetamines release stores of norepinephrine and dopamine from nerve endings by converting the respective molecular transporters into open channels. Amphetamines also releases stores of serotonin from synaptic vesicles. Like methylphenidate (Ritalin) amphetamines also prevent the monoamine transporters for dopamine and norepinephrine from recycling them (called reuptake inhibition) which leads to increased amounts of dopamine and norepinephrine in synaptic clefts. These combined effects rapidly increases the concentrations of the respective neurotransmitters in the synaptic cleft, which promotes nerve impulse transmission in neurons that have those receptors. |
| Organisms_affected: | Humans and other mammals |
| Found: 24 nonactive as graph: single | with analogs | [1] << Back 1 2 3 4 5 6 7 8 9 10 Next >> [24] |
| Species: | 4932 |
| Condition: | ESC2 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.5283±0.0630032 |
| Normalized OD Score: sc h | 0.9682±0.01685 |
| Z-Score: | -0.9733±0.460245 |
| p-Value: | 0.355558 |
| Z-Factor: | -3.29141 |
| Fitness Defect: | 1.0341 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 6 |
| 54840 | (3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine hydrochloride |
| 54841 | (3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine |
| 6093336 | (3S)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine |
| 6850812 | N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine hydrochloride |
| 6850813 | N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine |
| 11990808 | (3R)-3-(4-deuterio-2-methyl-phenoxy)-N-methyl-3-phenyl-propan-1-amine |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 2272 | Additional Members: 9 | Rows returned: 3 |
| Prest266 | 0.517857142857143 |
| Prest798 | 0 |
| SPE01504173 | 0 |
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