| Compound Information | SONAR Target prediction |
| Name: | NICARDIPINE HYDROCHLORIDE |
| Unique Identifier: | SPE01501135 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 485.748 g/mol |
| X log p: | 19.34 (online calculus) |
| Lipinksi Failures | 2 |
| TPSA | 98.98 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 6 |
| Rotatable Bond Count: | 11 |
| Canonical Smiles: | Cl.[O-][N+](=O)c1cccc(c1)C1C(=C(C)NC(C)=C1C(=O)OCCN(C)Cc1ccccc1)C(=O)O C |
| Source: | synthetic |
| Therapeutics: | vasodilator |
| Generic_name: | Nicardipine |
| Chemical_iupac_name: | methyl2-(benzyl-methyl-amino)ethyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine -3,5-dicarboxylate |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA450620 |
| Kegg_compound_id: | C07264 |
| Drugbank_id: | APRD00088 |
| Melting_point: | 136-138 oC |
| H2o_solubility: | 2.2 mg/L |
| Logp: | 3.967 |
| Cas_registry_number: | 55985-32-5 |
| Drug_category: | Antiarrhythmic Agents; Vasodilator Agents; Antihypertensive Agents; Dihydropyridines; ATC:C08CA04 |
| Indication: | Used for the management of patients with chronic stable angina |
| Pharmacology: | Nicardipine, a dihydropyridine calcium-channel blocker, is used alone or with an angiotensin-converting enzyme inhibitor, to treat hypertension, chronic stable angina pectoris, and Prinzmetal-s variant angina. Nicardipine is similar to other peripheral vasodilators. Nicardipine inhibits the influx of extra cellular calcium across the myocardial and vascular smooth muscle cell membranes possibly by deforming the channel, inhibiting ion-control gating mechanisms, and/or interfering with the release of calcium from the sarcoplasmic reticulum. The decrease in intracellular calcium inhibits the contractile processes of the myocardial 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. |
| Mechanism_of_action: | By deforming the channel, inhibiting ion-control gating mechanisms, and/or interfering with the release of calcium from the sarcoplasmic reticulum, Nicardipine inhibits the influx of extracellular calcium across the myocardial and vascular smooth muscle cell membranes The decrease in intracellular calcium inhibits the contractile processes of the myocardial 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: 205 nonactive as graph: single | with analogs | [1] << Back 1 2 3 4 5 6 7 8 9 10 Next >> [205] |
| Species: | 4932 |
| Condition: | BCK1 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.7050±0.0299106 |
| Normalized OD Score: sc h | 0.9834±0.0028249 |
| Z-Score: | -0.2331±0.0593254 |
| p-Value: | 0.815864 |
| Z-Factor: | -8.18268 |
| Fitness Defect: | 0.2035 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 10 | 1 2 Next >> |
| 4473 | benzyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)1,4-dihydropyridine-3-carbonyl]oxyethyl]-meth yl-azanium |
| 4474 | 2-(benzyl-methyl-amino)ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| 41114 | 2-(benzyl-methyl-amino)ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride |
| 194412 | bis[2-(benzyl-methyl-amino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| 451025 | 2-(benzyl-methyl-amino)ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| 6387565 | [3-[3-[2-(benzylamino)ethoxycarbonyl]-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-hyd roxy-oxo-azanium |
| internal high similarity DBLink | Rows returned: 1 |
| LOPAC 00214 | 1.0000 |
| nonactive | Cluster 17568 | Additional Members: 18 | Rows returned: 13 | 1 2 3 Next >> |
| Prest797 | 0.5 |
| LOPAC 00927 | 0.5 |
| LAT003A11 | 0.5 |
| SPE01503600 | 0.328358208955224 |
| LOPAC 00217 | 0.328358208955224 |
| LAT004C04 | 0.328358208955224 |
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