| Compound Information | SONAR Target prediction |
| Name: | Diltiazem hydrochloride |
| Unique Identifier: | Prest176 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C22ClH27N2O4S |
| Molecular Weight: | 423.765 g/mol |
| X log p: | 17.157 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 84.38 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 6 |
| Rotatable Bond Count: | 7 |
| Canonical Smiles: | Cl.COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O |
| Generic_name: | Diltiazem |
| Chemical_iupac_name: | [2-(2-dimethylaminoethyl)-5-(4-methoxyphenyl)-3-oxo-6-thia-2-azabicyclo[5.4.0]undeca -7,9,11-trien-4-yl]ethanoate |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA449334 |
| Kegg_compound_id: | C06958 |
| Drugbank_id: | APRD00473 |
| Melting_point: | 231oC |
| H2o_solubility: | 465 mg/L |
| Logp: | 3.141 |
| Cas_registry_number: | 42399-41-7 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C42399417&Index=0&Type=Mass&Large=on |
| Drug_category: | Vasodilator Agents; Cardiovascular Agents; Antihypertensive Agents; Calcium-channel blocking agents; ATC:C08DB01 |
| Indication: | For the treatment of Hypertension |
| Pharmacology: | Diltiazem, a benzothiazepine 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. Diltiazem is similar to other peripheral vasodilators. Diltiazem 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: | Possibly by deforming the channel, inhibiting ion-control gating mechanisms, and/or interfering with the release of calcium from the sarcoplasmic reticulum, dilitiazem, like verapamil, 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 and improved oxygen delivery to the myocardial tissue. |
| Organisms_affected: | Humans and other mammals |
| Found: 3 nonactive as graph: single | with analogs | 1 2 3 Next >> |
| Species: | 9606 |
| Condition: | TMPPre001 |
| Replicates: | 2 |
| Raw OD Value: r im | 1951.0000±0 |
| Normalized OD Score: sc h | 0.9607±0 |
| Z-Score: | -0.8851±0 |
| p-Value: | 0.376116 |
| Z-Factor: | -14.1511 |
| Fitness Defect: | 0.9779 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 15 | 1 2 3 Next >> |
| 3075 | 2-[4-acetyloxy-3-(4-methoxyphenyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trien-6-yl]ethyl-dimeth yl-azanium |
| 3076 | [6-(2-dimethylaminoethyl)-3-(4-methoxyphenyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trien-4-yl] acetate |
| 39186 | [(3S,4S)-6-(2-dimethylaminoethyl)-3-(4-methoxyphenyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trie n-4-yl] acetate |
| 62920 | [(3S,4S)-6-(2-dimethylaminoethyl)-3-(4-methoxyphenyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trie n-4-yl] acetate hydrochloride |
| 107891 | [(3S,4S)-3-(4-methoxyphenyl)-6-(2-methylaminoethyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trien- 4-yl] acetate |
| 198106 | [(3R,4R)-6-(2-dimethylaminoethyl)-3-(4-methoxyphenyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trie n-4-yl] acetate hydrochloride |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 6875 | Additional Members: 4 | Rows returned: 0 |
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