| Compound Information | SONAR Target prediction |
| Name: | CARBENICILLIN DISODIUM |
| Unique Identifier: | SPE01500160 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 409.261 g/mol |
| X log p: | 8.084 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 142.94 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 8 |
| Rotatable Bond Count: | 6 |
| Canonical Smiles: | [Na+].[Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)C(C([O-])=O)c1ccccc1)C2=O |
| Source: | semisynthetic |
| Therapeutics: | antibacterial |
| Generic_name: | Carbenicillin |
| Chemical_iupac_name: | 7-[(2-carboxy-2-phenyl-acetyl)amino]-3,3-dimethyl-6-oxo-2-thia-5-azabicyclo[3.2.0]he ptane-4-carboxylic acid |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA448788 |
| Kegg_compound_id: | C06869 |
| Drugbank_id: | APRD00846 |
| H2o_solubility: | 451 mg/L |
| Logp: | 1.216 |
| Cas_registry_number: | 4697-36-3 |
| Drug_category: | Anti-Bacterial Agents; ATC:J01CA03 |
| Indication: | For the treatment of acute and chronic infections of the upper and lower urinary tract and in asymptomatic bacteriuria due to susceptible strains of bacteria. |
| Pharmacology: | Carbenicillin is a semisynthetic penicillin. Though carbenicillin provides substantial in vitro activity against a variety of both gram-positive and gram-negative microorganisms, the most important aspect of its profile is in its antipseudomonal and antiproteal activity. Because of the high urine levels obtained following administration, carbenicillin has demonstrated clinical efficacy in urinary infections due to susceptible strains of: Escherichia coli, Proteus mirabilis, Proteus vulgaris, Morganella morganii, Pseudomonas species, Providencia rettgeri, Enterobacter species, and Enterococci (S. faecalis). |
| Mechanism_of_action: | Free carbenicillin is the predominant pharmacologically active fraction of the salt. Carbenicillin exerts its antibacterial activity by interference with final cell wall synthesis of susceptible bacteria. Penicillins acylate the penicillin-sensitive transpeptidase C-terminal domain by opening the lactam ring. This inactivation of the enzyme prevents the formation of a cross-link of two linear peptidoglycan strands, inhibiting the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that carbenicillin interferes with an autolysin inhibitor. |
| Organisms_affected: | Enteric bacteria and other eubacteria |
| Found: 205 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [205] |
| Species: | 4932 |
| Condition: | APC9 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.6993±0.00325269 |
| Normalized OD Score: sc h | 0.9968±0.00118246 |
| Z-Score: | -0.1752±0.0668802 |
| p-Value: | 0.861064 |
| Z-Factor: | -16.3317 |
| Fitness Defect: | 0.1496 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 21 | 1 2 3 4 Next >> |
| 2559 | 6-[(2-carboxylato-2-phenyl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyl ate |
| 2560 | 6-[(2-carboxy-2-phenyl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| 20824 | (2S,5R,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-c arboxylic acid |
| 20933 | disodium (2S,5R,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane -2-carboxylate |
| 28415 | potassium 2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)carbamoyl]-2-phenyl-acetate |
| 657287 | sodium (2S,5R,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane -2-carboxylate |
| internal high similarity DBLink | Rows returned: 2 |
| SPE01500123 | 0.9136 |
| SPE01500465 | 0.9487 |
| active | Cluster 3276 | Additional Members: 16 | Rows returned: 1 |
| SPE01500448 | 0.459459459459459 |
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