| Compound Information | SONAR Target prediction |
| Name: | BACLOFEN |
| Unique Identifier: | SPE01500135 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 201.565 g/mol |
| X log p: | 7.711 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 17.07 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 3 |
| Rotatable Bond Count: | 4 |
| Canonical Smiles: | NCC(CC(O)=O)c1ccc(Cl)cc1 |
| Source: | synthetic |
| Therapeutics: | muscle relaxant (skeletal) |
| Generic_name: | Baclofen |
| Chemical_iupac_name: | 4-amino-3-(4-chlorophenyl)-butanoic acid |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA448533 |
| Kegg_compound_id: | C06841 |
| Drugbank_id: | APRD00551 |
| Melting_point: | 206-208 oC |
| H2o_solubility: | 2090 mg/L |
| Logp: | 1.42 |
| Cas_registry_number: | 1134-47-0 |
| Drug_category: | Muscle Relaxants; Skeletal Muscle Relaxants; GABA Agonists; ATC:M03BX01 |
| Indication: | For the alleviation of signs and symptoms of spasticity resulting from multiple sclerosis, particularly for the relief of flexor spasms and concomitant pain, clonus, and muscular rigidity |
| Pharmacology: | Baclofen is a muscle relaxant and antispastic. Baclofen is useful for the alleviation of signs and symptoms of spasticity resulting from multiple sclerosis, particularly for the relief of flexor spasms and concomitant pain, clonus, and muscular rigidity. Although Baclofen is an analog of the putative inhibitory neurotransmitter gamma-aminobutyric acid (GABA), there is no conclusive evidence that actions on GABA systems are involved in the production of its clinical effects. In studies with animals, Baclofen has been shown to have general CNS depressant properties as indicated by the production of sedation with tolerance, somnolence, ataxia, and respiratory and cardiovascular depression. Baclofen is rapidly and extensively absorbed and eliminated. Absorption may be dose-dependent, being reduced with increasing doses. Baclofen is excreted primarily by the kidney in unchanged form and there is relatively large intersubject variation in absorption and/or elimination. |
| Mechanism_of_action: | Baclofen is a direct agonist at GABAB receptors. The precise mechanism of action of Baclofen is not fully known. It is capable of inhibiting both monosynaptic and polysynaptic reflexes at the spinal level, possibly by hyperpolarization of afferent terminals, although actions at supraspinal sites may also occur and contribute to its clinical effect. |
| Organisms_affected: | Humans and other mammals |
| Found: 205 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [205] |
| Species: | 4932 |
| Condition: | AAT2 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.7331±0.00749533 |
| Normalized OD Score: sc h | 1.0065±0.0070947 |
| Z-Score: | 0.3512±0.384227 |
| p-Value: | 0.734964 |
| Z-Factor: | -8.6661 |
| Fitness Defect: | 0.3079 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 9 | 1 2 Next >> |
| 2284 | 4-amino-3-(4-chlorophenyl)butanoic acid |
| 44599 | (3S)-4-amino-3-(4-chlorophenyl)butanoic acid hydrochloride |
| 44600 | (3S)-4-amino-3-(4-chlorophenyl)butanoic acid |
| 44601 | (3R)-4-amino-3-(4-chlorophenyl)butanoic acid hydrochloride |
| 44602 | (3R)-4-amino-3-(4-chlorophenyl)butanoic acid |
| 51013 | 4-amino-3-(4-chlorophenyl)butanoate chloride |
| internal high similarity DBLink | Rows returned: 2 |
| LOPAC 00573 | 1.0000 |
| RJC 01221 | 1.0000 |
| active | Cluster 10253 | Additional Members: 6 | Rows returned: 0 |
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