| Compound Information | SONAR Target prediction |
| Name: | NIFEDIPINE |
| Unique Identifier: | SPE01500431 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 328.192 g/mol |
| X log p: | 8.766 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 95.74 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 5 |
| Rotatable Bond Count: | 6 |
| Canonical Smiles: | [O-][N+](=O)c1ccccc1C1C(=C(C)NC(C)=C1C(=O)OC)C(=O)OC |
| Source: | synthetic |
| Therapeutics: | antianginal, antihypertensive |
| Generic_name: | Nifedipine |
| Chemical_iupac_name: | dimethyl2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA450631 |
| Kegg_compound_id: | C07266 |
| Drugbank_id: | APRD00590 |
| Melting_point: | 172 - 174 oC |
| H2o_solubility: | Insoluble |
| Logp: | 2.343 |
| Cas_registry_number: | 21829-25-4 |
| Drug_category: | Tocolytic Agents; Vasodilator Agents; Calcium Channel Blockers; Dihydropyridines; ATC:C08CA05 |
| Indication: | For the management of vasospastic angina, chronic stable angina and hypertension. |
| Pharmacology: | Nifedipine, the prototype of the dihydropyridine class of calcium-channel antagonists, is similar to other dihydropyridines including amlodipine, felodipine, isradipine, and nicardipine. Nifedipine is used to treat Prinzmetal-s angina, hypertension, and other vascular disorders such as Raynaud-s phenomenon. By blocking the calcium channels, Nifedipine inhibits the spasm of the coronary artery and dilates the systemic arteries, results in a increase of myocardial oxygen supply and a decrease in systemic blood pressure. |
| Mechanism_of_action: | Nifedipine inhibits the influx of extracellular calcium through myocardial and vascular membrane pores by physically plugging the channel. The decrease in intracellular calcium inhibits the contractile processes of smooth muscle cells, causing dilation of the coronary and systemic arteries, increased oxygen delivery to the myocardial tissue, decreased total peripheral resistance, decreased systemic blood pressure, and decreased afterload. |
| Organisms_affected: | Humans and other mammals |
| Found: 524 nonactive | as graph: single | with analogs | [1] << Back 511 512 513 514 515 516 517 518 519 520 Next >> [524] |
| Species: | 4932 |
| Condition: | TRK1 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.4403±0.000424264 |
| Normalized OD Score: sc h | 0.8902±0.00878063 |
| Z-Score: | -3.3922±0.285038 |
| p-Value: | 0.000872796 |
| Z-Factor: | -0.562223 |
| Fitness Defect: | 7.0438 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 3 |
| 4485 | dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| 63011 | dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride |
| 451023 | dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| internal high similarity DBLink | Rows returned: 5 |
| RJC 03441 | 0.9048 |
| JFD 03269 | 0.9486 |
| JFD 03311 | 0.9595 |
| JFD 03307 | 1.0000 |
| LOPAC 00213 | 1.0000 |
| active | Cluster 5071 | Additional Members: 12 | Rows returned: 3 |
| SPE01505390 | 0.228070175438597 |
| LOPAC 00213 | 0 |
| Prest357 | 0 |
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