| Compound Information | SONAR Target prediction |
| Name: | Gabapentin |
| Unique Identifier: | LOPAC 00590 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C9H17NO2 |
| Molecular Weight: | 154.102 g/mol |
| X log p: | -1.4 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 17.07 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 3 |
| Rotatable Bond Count: | 3 |
| Canonical Smiles: | NCC1(CCCCC1)CC(O)=O |
| Class: | Anticonvulsant |
| Generic_name: | Gabapentin |
| Chemical_iupac_name: | 2-[1-(aminomethyl)cyclohexyl]acetic acid |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA449720 |
| Kegg_compound_id: | D00332 |
| Drugbank_id: | APRD00015 |
| Melting_point: | 162-166 oC |
| H2o_solubility: | 4490 mg/L |
| Logp: | 0.828 |
| Cas_registry_number: | 60142-96-3 |
| Drug_category: | Analgesics; Anti-Anxiety Agents; Anticonvulsants; Antimanic Agents; Antiparkinson Agents; Calcium Channel Blockers; Excitatory Amino Acid Antagonists; ATC:N03AX12 |
| Indication: | For the management of postherpetic neuralgia in adults and as adjunctive therapy in the treatment of partial seizures with and without secondary generalization in patients over 12 years of age with epilepsy. |
| Pharmacology: | Gabapentin, an analog of GABA, is used as an anticonvulsant to treat partial seizures, amyotrophic lateral sclerosis (ALS), and painful neuropathies. Potential uses include monotherapy of refractory partial seizure disorders, and treatment of spasticity in multiple sclerosis, tremor. mood disorders, and attenuation of disruptive behaviors in dementia. Gabapentin has high lipid solubility, is not metabolized by the liver, has no protein binding, and doesn-t possess the usual drug interactions. |
| Mechanism_of_action: | Gabapentin interacts with cortical neurons at auxillary subunits of voltage-sensitive calcium channels. Gabapentin increases the synaptic concentration of GABA, enhances GABA responses at non-synaptic sites in neuronal tissues, and reduces the release of mono-amine neurotransmitters. One of the mechanisms implicated in this effect of gabapentin is the reduction of the axon excitability measured as an amplitude change of the presynaptic fibre volley (FV) in the CA1 area of the hippocampus. This is mediated through its binding to presynaptic NMDA receptors. Other studies have shown that the antihyperalgesic and antiallodynic effects of gabapentin are mediated by the descending noradrenergic system, resulting in the activation of spinal alpha2-adrenergic receptors. Gabapentin has also been shown to bind and activate the adenosine A1 receptor. |
| Organisms_affected: | Humans and other mammals |
| Found: 24 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [24] |
| Species: | 4932 |
| Condition: | BY4741 |
| Replicates: | 8 |
| Raw OD Value: r im | 0.8126±0.0737839 |
| Normalized OD Score: sc h | 1.0058±0.0199237 |
| Z-Score: | 0.2332±0.6195 |
| p-Value: | 0.718616 |
| Z-Factor: | -11.0315 |
| Fitness Defect: | 0.3304 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 46 | 1 2 3 4 5 6 7 8 Next >> |
| 1621 | 3-(1-aminoethyl)nonanedioic acid |
| 3446 | 2-[1-(aminomethyl)cyclohexyl]acetic acid |
| 365220 | 3-aminoadamantane-1-carboxylic acid hydrochloride |
| 365221 | 3-aminoadamantane-1-carboxylic acid |
| 445854 | 4-aminodecanedioic acid |
| 446868 | (4R)-4-aminodecanedioic acid |
| internal high similarity DBLink | Rows returned: 1 |
| SPE01502026 | 0.9286 |
| active | Cluster 16422 | Additional Members: 3 | Rows returned: 0 |
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