| Compound Information | SONAR Target prediction |
| Name: | (±)-Verapamil hydrochloride |
| Unique Identifier: | LOPAC 00242 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C27ClH39N2O4 |
| Molecular Weight: | 451.753 g/mol |
| X log p: | 13.826 (online calculus) |
| Lipinksi Failures | 2 |
| TPSA | 63.95 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 6 |
| Rotatable Bond Count: | 13 |
| Canonical Smiles: | Cl.COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |
| Class: | Ca2+ Channel |
| Action: | Modulator |
| Selectivity: | L-type |
| Generic_name: | Verapamil |
| Chemical_iupac_name: | 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-(1-methyleth yl)pentanenitrile |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA451868 |
| Kegg_compound_id: | C07188 |
| Drugbank_id: | APRD00335 |
| Melting_point: | < 25 oC |
| H2o_solubility: | 4.47 mg/L |
| Logp: | 5.931 |
| Isoelectric_point: | 8.92 |
| Cas_registry_number: | 52-53-9 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C52539&Index=0&Type=Mass&Large=on |
| Drug_category: | Vasodilator Agents; Antiarrhythmic Agents; Calcium-channel blocking agents; ATC:C08DA01 |
| Indication: | For the treatment of hypertension and angina. |
| Pharmacology: | Verapamil, a class IV antiarrhythmic agent, is used as a calcium-channel blocking (CCB) agent for the treatment of angina, hypertension, and for supraventricular tachyarrhythmias. |
| Mechanism_of_action: | Possibly by deforming the channel, inhibiting ion-control gating mechanisms, and/or interfering with the release of calcium from the sarcoplasmic reticulum, verapamil, like diltiazem, inhibits the influx of extracellular calcium across both the myocardial and vascular smooth muscle cell membranes. The resultant inhibition of the contractile processes of the myocardial smooth muscle cells leads to dilation of the coronary and systemic arteries,improved oxygen delivery to the myocardial tissue, and decreased total peripheral resistance, systemic blood pressure, and afterload. |
| Organisms_affected: | Humans and other mammals |
| Found: 24 nonactive as graph: single | with analogs | [1] << Back 21 22 23 24 |
| Species: | 4932 |
| Condition: | WHI5 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.6258±0.00813173 |
| Normalized OD Score: sc h | 0.9953±0.0126774 |
| Z-Score: | -0.1203±0.366052 |
| p-Value: | 0.797202 |
| Z-Factor: | -5.37698 |
| Fitness Defect: | 0.2266 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 17 | << Back 1 2 3 |
| 3751958 | [4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-azanium |
| 5312288 | 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile |
| 7048574 | [(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-azanium |
| 7059496 | [(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-azanium |
| 12249889 | (2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile hydrochloride |
| internal high similarity DBLink | Rows returned: 3 |
| LOPAC 00208 | 0.9688 |
| RJC 01232 | 1.0000 |
| SPE02300307 | 1.0000 |
| active | Cluster 3209 | Additional Members: 11 | Rows returned: 0 |
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