| Compound Information | SONAR Target prediction |
| Name: | NIMODIPINE |
| Unique Identifier: | SPE01503600 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 392.234 g/mol |
| X log p: | 8.82 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 104.97 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 6 |
| Rotatable Bond Count: | 10 |
| Canonical Smiles: | [O-][N+](=O)c1cccc(c1)C1C(=C(C)NC(C)=C1C(=O)OC(C)C)C(=O)OCCOC |
| Source: | synthetic |
| Therapeutics: | vasodilator |
| Generic_name: | Nimodipine |
| Chemical_iupac_name: | 2-methoxyethyl1-methylethyl2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-di carboxylate |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA450633 |
| Kegg_compound_id: | C07267 |
| Drugbank_id: | APRD00612 |
| Logp: | 3.152 |
| Cas_registry_number: | 66085-59-4 |
| Drug_category: | Vasodilator Agents; Antihypertensive Agents; Vasodilator Agents; ATC:C08CA06 |
| Indication: | For the treatment of subarachnoid bleeding. |
| Pharmacology: | Nimodipine belongs to the class of pharmacological agents known as calcium channel blockers. Nimodipine is indicated for the improvement of neurological outcome by reducing the incidence and severity of ischemic deficits in patients with subarachnoid hemorrhage from ruptured congenital aneurysms who are in good neurological condition post-ictus (e.g., Hunt and Hess Grades I-III). The contractile processes of smooth muscle cells are dependent upon calcium ions, which enter these cells during depolarization as slow ionic transmembrane currents. Nimodipine inhibits calcium ion transfer into these cells and thus inhibits contractions of vascular smooth muscle. In animal experiments, Nimodipine had a greater effect on cerebral arteries than on arteries elsewhere in the body perhaps because it is highly lipophilic, allowing it to cross the blood brain barrier. |
| Mechanism_of_action: | Although the precise mechanism of action is not known, Nimodipine blocks intracellular influx of calcium that is thought to be a central to ischaemic neuronal damage. |
| 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 | 0.7310±0.0033234 |
| Normalized OD Score: sc h | 1.0043±0.00348431 |
| Z-Score: | 0.2276±0.189774 |
| p-Value: | 0.821576 |
| Z-Factor: | -8.79985 |
| Fitness Defect: | 0.1965 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 9 | 1 2 Next >> |
| 4497 | propan-2-yl 2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| 89767 | bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| 157132 | propan-2-yl 2-methoxyethyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| 157133 | propan-2-yl 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| 2787405 | bis(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| 3017726 | propan-2-yl 2-propoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| internal high similarity DBLink | Rows returned: 4 |
| LOPAC 00216 | 0.9489 |
| SPE01503609 | 0.9489 |
| XBX 00343 | 0.9489 |
| LOPAC 00217 | 1.0000 |
| active | Cluster 17568 | Additional Members: 18 | Rows returned: 4 |
| LOPAC 00927 | 0.5 |
| LAT003A11 | 0.5 |
| LAT004B04 | 0 |
| Prest1186 | 0 |
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